N'-carbamimidoylethanimidamide;N'-(1,1-diaminoethyl)ethanimidamide;ethane;4-[(4-hydroxyphenyl)methyl]phenol;3-methylbut-3-enenitrile;1-methyl-4-[(4-methylphenyl)methyl]benzene;bis(propan-2-ylidenecyanamide);bis(2,4,6-trimethyl-1,3,5-triazine)

C64H97N19O2 — CID 157253667

IUPACN'-carbamimidoylethanimidamide;N'-(1,1-diaminoethyl)ethanimidamide;ethane;4-[(4-hydroxyphenyl)methyl]phenol;3-methylbut-3-enenitrile;1-methyl-4-[(4-methylphenyl)methyl]benzene;bis(propan-2-ylidenecyanamide);bis(2,4,6-trimethyl-1,3,5-triazine)
SMILESC=C(C)CC#N.CC.CC.CC(C)=NC#N.CC(C)=NC#N.CC(N)=NC(C)(N)N.Cc1ccc(Cc2ccc(C)cc2)cc1.Cc1nc(C)nc(C)n1.Cc1nc(C)nc(C)n1.Oc1ccc(Cc2ccc(O)cc2)cc1.[H]/N=C(\N)N=C(C)N
InChIInChI=1S/C15H16.C13H12O2.2C6H9N3.C5H7N.C4H12N4.2C4H6N2.C3H8N4.2C2H6/c1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;2*1-4-7-5(2)9-6(3)8-4;1-5(2)3-4-6;1-3(5)8-4(2,6)7;2*1-4(2)6-3-5;1-2(4)7-3(5)6;2*1-2/h3-10H,11H2,1-2H3;1-8,14-15H,9H2;2*1-3H3;1,3H2,2H3;6-7H2,1-2H3,(H2,5,8);2*1-2H3;1H3,(H5,4,5,6,7);2*1-2H3
InChIKeyAWPZJRNSCLHIQT-UHFFFAOYSA-N
MW1164.61 g/mol
LogP11.81
Rot. Bonds6

About N'-carbamimidoylethanimidamide;N'-(1,1-diaminoethyl)ethanimidamide;ethane;4-[(4-hydroxyphenyl)methyl]phenol;3-methylbut-3-enenitrile;1-methyl-4-[(4-methylphenyl)methyl]benzene;bis(propan-2-ylidenecyanamide);bis(2,4,6-trimethyl-1,3,5-triazine)

N'-carbamimidoylethanimidamide;N'-(1,1-diaminoethyl)ethanimidamide;ethane;4-[(4-hydroxyphenyl)methyl]phenol;3-methylbut-3-enenitrile;1-methyl-4-[(4-methylphenyl)methyl]benzene;bis(propan-2-ylidenecyanamide);bis(2,4,6-trimethyl-1,3,5-triazine) (PubChem CID 157253667) has the molecular formula C64H97N19O2 and a molecular weight of 1164.61 g/mol. Its IUPAC name is N'-carbamimidoylethanimidamide;N'-(1,1-diaminoethyl)ethanimidamide;ethane;4-[(4-hydroxyphenyl)methyl]phenol;3-methylbut-3-enenitrile;1-methyl-4-[(4-methylphenyl)methyl]benzene;bis(propan-2-ylidenecyanamide);bis(2,4,6-trimethyl-1,3,5-triazine).

Molecular Properties

Compound NameN'-carbamimidoylethanimidamide;N'-(1,1-diaminoethyl)ethanimidamide;ethane;4-[(4-hydroxyphenyl)methyl]phenol;3-methylbut-3-enenitrile;1-methyl-4-[(4-methylphenyl)methyl]benzene;bis(propan-2-ylidenecyanamide);bis(2,4,6-trimethyl-1,3,5-triazine)
PubChem CID157253667
Molecular FormulaC64H97N19O2
Molecular Weight1164.61 g/mol
Exact Mass1163.81
IUPAC NameN'-carbamimidoylethanimidamide;N'-(1,1-diaminoethyl)ethanimidamide;ethane;4-[(4-hydroxyphenyl)methyl]phenol;3-methylbut-3-enenitrile;1-methyl-4-[(4-methylphenyl)methyl]benzene;bis(propan-2-ylidenecyanamide);bis(2,4,6-trimethyl-1,3,5-triazine)
SMILESC=C(C)CC#N.CC.CC.CC(C)=NC#N.CC(C)=NC#N.CC(N)=NC(C)(N)N.Cc1ccc(Cc2ccc(C)cc2)cc1.Cc1nc(C)nc(C)n1.Cc1nc(C)nc(C)n1.Oc1ccc(Cc2ccc(O)cc2)cc1.[H]/N=C(\N)N=C(C)N
InChIInChI=1S/C15H16.C13H12O2.2C6H9N3.C5H7N.C4H12N4.2C4H6N2.C3H8N4.2C2H6/c1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;2*1-4-7-5(2)9-6(3)8-4;1-5(2)3-4-6;1-3(5)8-4(2,6)7;2*1-4(2)6-3-5;1-2(4)7-3(5)6;2*1-2/h3-10H,11H2,1-2H3;1-8,14-15H,9H2;2*1-3H3;1,3H2,2H3;6-7H2,1-2H3,(H2,5,8);2*1-2H3;1H3,(H5,4,5,6,7);2*1-2H3
InChIKeyAWPZJRNSCLHIQT-UHFFFAOYSA-N
XLogP11.81
TPSA392.56 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001164.61
LogP ≤ 511.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N'-carbamimidoylethanimidamide;N'-(1,1-diaminoethyl)ethanimidamide;ethane;4-[(4-hydroxyphenyl)methyl]phenol;3-methylbut-3-enenitrile;1-methyl-4-[(4-methylphenyl)methyl]benzene;bis(propan-2-ylidenecyanamide);bis(2,4,6-trimethyl-1,3,5-triazine) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-carbamimidoylethanimidamide;N'-(1,1-diaminoethyl)ethanimidamide;ethane;4-[(4-hydroxyphenyl)methyl]phenol;3-methylbut-3-enenitrile;1-methyl-4-[(4-methylphenyl)methyl]benzene;bis(propan-2-ylidenecyanamide);bis(2,4,6-trimethyl-1,3,5-triazine)?
The IUPAC name of N'-carbamimidoylethanimidamide;N'-(1,1-diaminoethyl)ethanimidamide;ethane;4-[(4-hydroxyphenyl)methyl]phenol;3-methylbut-3-enenitrile;1-methyl-4-[(4-methylphenyl)methyl]benzene;bis(propan-2-ylidenecyanamide);bis(2,4,6-trimethyl-1,3,5-triazine) (CID 157253667) is N'-carbamimidoylethanimidamide;N'-(1,1-diaminoethyl)ethanimidamide;ethane;4-[(4-hydroxyphenyl)methyl]phenol;3-methylbut-3-enenitrile;1-methyl-4-[(4-methylphenyl)methyl]benzene;bis(propan-2-ylidenecyanamide);bis(2,4,6-trimethyl-1,3,5-triazine).
What is the SMILES notation for N'-carbamimidoylethanimidamide;N'-(1,1-diaminoethyl)ethanimidamide;ethane;4-[(4-hydroxyphenyl)methyl]phenol;3-methylbut-3-enenitrile;1-methyl-4-[(4-methylphenyl)methyl]benzene;bis(propan-2-ylidenecyanamide);bis(2,4,6-trimethyl-1,3,5-triazine)?
The canonical SMILES for N'-carbamimidoylethanimidamide;N'-(1,1-diaminoethyl)ethanimidamide;ethane;4-[(4-hydroxyphenyl)methyl]phenol;3-methylbut-3-enenitrile;1-methyl-4-[(4-methylphenyl)methyl]benzene;bis(propan-2-ylidenecyanamide);bis(2,4,6-trimethyl-1,3,5-triazine) is C=C(C)CC#N.CC.CC.CC(C)=NC#N.CC(C)=NC#N.CC(N)=NC(C)(N)N.Cc1ccc(Cc2ccc(C)cc2)cc1.Cc1nc(C)nc(C)n1.Cc1nc(C)nc(C)n1.Oc1ccc(Cc2ccc(O)cc2)cc1.[H]/N=C(\N)N=C(C)N.
What is the InChIKey of N'-carbamimidoylethanimidamide;N'-(1,1-diaminoethyl)ethanimidamide;ethane;4-[(4-hydroxyphenyl)methyl]phenol;3-methylbut-3-enenitrile;1-methyl-4-[(4-methylphenyl)methyl]benzene;bis(propan-2-ylidenecyanamide);bis(2,4,6-trimethyl-1,3,5-triazine)?
The InChIKey is AWPZJRNSCLHIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16.C13H12O2.2C6H9N3.C5H7N.C4H12N4.2C4H6N2.C3H8N4.2C2H6/c1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;2*1-4-7-5(2)9-6(3)8-4;1-5(2)3-4-6;1-3(5)8-4(2,6)7;2*1-4(2)6-3-5;1-2(4)7-3(5)6;2*1-2/h3-10H,11H2,1-2H3;1-8,14-15H,9H2;2*1-3H3;1,3H2,2H3;6-7H2,1-2H3,(H2,5,8);2*1-2H3;1H3,(H5,4,5,6,7);2*1-2H3.
What are the key properties of N'-carbamimidoylethanimidamide;N'-(1,1-diaminoethyl)ethanimidamide;ethane;4-[(4-hydroxyphenyl)methyl]phenol;3-methylbut-3-enenitrile;1-methyl-4-[(4-methylphenyl)methyl]benzene;bis(propan-2-ylidenecyanamide);bis(2,4,6-trimethyl-1,3,5-triazine)?
N'-carbamimidoylethanimidamide;N'-(1,1-diaminoethyl)ethanimidamide;ethane;4-[(4-hydroxyphenyl)methyl]phenol;3-methylbut-3-enenitrile;1-methyl-4-[(4-methylphenyl)methyl]benzene;bis(propan-2-ylidenecyanamide);bis(2,4,6-trimethyl-1,3,5-triazine) has a molecular weight of 1164.61 g/mol, XLogP of 11.81, 6 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N'-carbamimidoylethanimidamide;N'-(1,1-diaminoethyl)ethanimidamide;ethane;4-[(4-hydroxyphenyl)methyl]phenol;3-methylbut-3-enenitrile;1-methyl-4-[(4-methylphenyl)methyl]benzene;bis(propan-2-ylidenecyanamide);bis(2,4,6-trimethyl-1,3,5-triazine) is sourced from PubChem (CID 157253667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).