N-(3-ethynylphenyl)-2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]acetamide

C25H30N4O2 — CID 111620476

IUPACN-(3-ethynylphenyl)-2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]acetamide
SMILESC#Cc1cccc(NC(=O)CN/C(=N\C)NCC2CCCOC2c2ccc(C)cc2)c1
InChIInChI=1S/C25H30N4O2/c1-4-19-7-5-9-22(15-19)29-23(30)17-28-25(26-3)27-16-21-8-6-14-31-24(21)20-12-10-18(2)11-13-20/h1,5,7,9-13,15,21,24H,6,8,14,16-17H2,2-3H3,(H,29,30)(H2,26,27,28)
InChIKeyBJKMHJMKFAZZCN-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.25
Rot. Bonds6

About N-(3-ethynylphenyl)-2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]acetamide

N-(3-ethynylphenyl)-2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]acetamide (PubChem CID 111620476) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]acetamide
PubChem CID111620476
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC NameN-(3-ethynylphenyl)-2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]acetamide
SMILESC#Cc1cccc(NC(=O)CN/C(=N\C)NCC2CCCOC2c2ccc(C)cc2)c1
InChIInChI=1S/C25H30N4O2/c1-4-19-7-5-9-22(15-19)29-23(30)17-28-25(26-3)27-16-21-8-6-14-31-24(21)20-12-10-18(2)11-13-20/h1,5,7,9-13,15,21,24H,6,8,14,16-17H2,2-3H3,(H,29,30)(H2,26,27,28)
InChIKeyBJKMHJMKFAZZCN-UHFFFAOYSA-N
XLogP3.25
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111619554
N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111619553
2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-(3-ethynylphenyl)acetamide
CID 110990859
1-[(3-cyanophenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111620231
1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478585
2,2-dimethyl-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]propanamide
CID 111619624
tert-butyl N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111620731
N-[4-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111620772
2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethylphenyl)acetamide
CID 111624394
1-(3-anilinopropyl)-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620306
2-methyl-N-[4-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]propanamide
CID 111619456
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111620039

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-(3-ethynylphenyl)-2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]acetamide (CID 111620476) is N-(3-ethynylphenyl)-2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-(3-ethynylphenyl)-2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-(3-ethynylphenyl)-2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]acetamide is C#Cc1cccc(NC(=O)CN/C(=N\C)NCC2CCCOC2c2ccc(C)cc2)c1.
What is the InChIKey of N-(3-ethynylphenyl)-2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]acetamide?
The InChIKey is BJKMHJMKFAZZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-4-19-7-5-9-22(15-19)29-23(30)17-28-25(26-3)27-16-21-8-6-14-31-24(21)20-12-10-18(2)11-13-20/h1,5,7,9-13,15,21,24H,6,8,14,16-17H2,2-3H3,(H,29,30)(H2,26,27,28).
What are the key properties of N-(3-ethynylphenyl)-2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]acetamide?
N-(3-ethynylphenyl)-2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]acetamide has a molecular weight of 418.54 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111620476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).