N-[3-[[(Z)-but-2-enyl]-methylamino]but-3-enyl]-N'-[N'-(cyclohexylmethyl)-N-[(3Z,5Z)-octa-1,3,5,7-tetraen-2-yl]carbamimidoyl]-N-methylethanimidamide

C28H45N5 — CID 142229542

IUPACN-[3-[[(Z)-but-2-enyl]-methylamino]but-3-enyl]-N'-[N'-(cyclohexylmethyl)-N-[(3Z,5Z)-octa-1,3,5,7-tetraen-2-yl]carbamimidoyl]-N-methylethanimidamide
SMILESC=C/C=C\C=C/C(=C)NC(=N/CC1CCCCC1)/N=C(\C)N(C)CCC(=C)N(C)C/C=C\C
InChIInChI=1S/C28H45N5/c1-8-10-12-14-17-24(3)30-28(29-23-27-18-15-13-16-19-27)31-26(5)33(7)22-20-25(4)32(6)21-11-9-2/h8-12,14,17,27H,1,3-4,13,15-16,18-23H2,2,5-7H3,(H,29,30)/b11-9-,12-10-,17-14-,31-26+
InChIKeyNQPNKBHZNQLHBU-QIPPSKLQSA-N
MW451.70 g/mol
LogP6.09
Rot. Bonds12

About N-[3-[[(Z)-but-2-enyl]-methylamino]but-3-enyl]-N'-[N'-(cyclohexylmethyl)-N-[(3Z,5Z)-octa-1,3,5,7-tetraen-2-yl]carbamimidoyl]-N-methylethanimidamide

N-[3-[[(Z)-but-2-enyl]-methylamino]but-3-enyl]-N'-[N'-(cyclohexylmethyl)-N-[(3Z,5Z)-octa-1,3,5,7-tetraen-2-yl]carbamimidoyl]-N-methylethanimidamide (PubChem CID 142229542) has the molecular formula C28H45N5 and a molecular weight of 451.70 g/mol. Its IUPAC name is N-[3-[[(Z)-but-2-enyl]-methylamino]but-3-enyl]-N'-[N'-(cyclohexylmethyl)-N-[(3Z,5Z)-octa-1,3,5,7-tetraen-2-yl]carbamimidoyl]-N-methylethanimidamide.

Molecular Properties

Compound NameN-[3-[[(Z)-but-2-enyl]-methylamino]but-3-enyl]-N'-[N'-(cyclohexylmethyl)-N-[(3Z,5Z)-octa-1,3,5,7-tetraen-2-yl]carbamimidoyl]-N-methylethanimidamide
PubChem CID142229542
Molecular FormulaC28H45N5
Molecular Weight451.70 g/mol
Exact Mass451.37
IUPAC NameN-[3-[[(Z)-but-2-enyl]-methylamino]but-3-enyl]-N'-[N'-(cyclohexylmethyl)-N-[(3Z,5Z)-octa-1,3,5,7-tetraen-2-yl]carbamimidoyl]-N-methylethanimidamide
SMILESC=C/C=C\C=C/C(=C)NC(=N/CC1CCCCC1)/N=C(\C)N(C)CCC(=C)N(C)C/C=C\C
InChIInChI=1S/C28H45N5/c1-8-10-12-14-17-24(3)30-28(29-23-27-18-15-13-16-19-27)31-26(5)33(7)22-20-25(4)32(6)21-11-9-2/h8-12,14,17,27H,1,3-4,13,15-16,18-23H2,2,5-7H3,(H,29,30)/b11-9-,12-10-,17-14-,31-26+
InChIKeyNQPNKBHZNQLHBU-QIPPSKLQSA-N
XLogP6.09
TPSA43.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.70
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[3-[[(Z)-but-2-enyl]-methylamino]but-3-enyl]-N'-[N'-(cyclohexylmethyl)-N-[(3Z,5Z)-octa-1,3,5,7-tetraen-2-yl]carbamimidoyl]-N-methylethanimidamide with MolForge

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Related Compounds

N-[3-[[(Z)-but-2-enyl]-methylamino]but-3-enyl]-N'-[N'-(cyclohexylmethyl)-N-[(3Z,5Z)-octa-1,3,5,7-tetraen-2-yl]carbamimidoyl]-N-methylethanimidamide;ethane;N-[3-ethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]sulfanylmethanamine
CID 142229540
(5E)-5-[(Z)-but-2-enylidene]-2-N-(cyclohexylmethyl)-4-N,4-N-dimethyl-6-methylidenepyrimidine-2,4-diamine
CID 142228241
N'-[N'-(cyclohexylmethyl)-N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]carbamimidoyl]-N,N-dimethylethanimidamide
CID 142228723
4-N,4-N-dimethyl-2-N-[(4S)-4-methyloctyl]-8H-cyclohepta[d]pyrimidine-2,4-diamine
CID 142230604
2-N-(cyclohexylmethyl)-4-N,4-N-diethyl-6H-cyclohepta[d]pyrimidine-2,4-diamine
CID 142231142

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(Z)-but-2-enyl]-methylamino]but-3-enyl]-N'-[N'-(cyclohexylmethyl)-N-[(3Z,5Z)-octa-1,3,5,7-tetraen-2-yl]carbamimidoyl]-N-methylethanimidamide?
The IUPAC name of N-[3-[[(Z)-but-2-enyl]-methylamino]but-3-enyl]-N'-[N'-(cyclohexylmethyl)-N-[(3Z,5Z)-octa-1,3,5,7-tetraen-2-yl]carbamimidoyl]-N-methylethanimidamide (CID 142229542) is N-[3-[[(Z)-but-2-enyl]-methylamino]but-3-enyl]-N'-[N'-(cyclohexylmethyl)-N-[(3Z,5Z)-octa-1,3,5,7-tetraen-2-yl]carbamimidoyl]-N-methylethanimidamide.
What is the SMILES notation for N-[3-[[(Z)-but-2-enyl]-methylamino]but-3-enyl]-N'-[N'-(cyclohexylmethyl)-N-[(3Z,5Z)-octa-1,3,5,7-tetraen-2-yl]carbamimidoyl]-N-methylethanimidamide?
The canonical SMILES for N-[3-[[(Z)-but-2-enyl]-methylamino]but-3-enyl]-N'-[N'-(cyclohexylmethyl)-N-[(3Z,5Z)-octa-1,3,5,7-tetraen-2-yl]carbamimidoyl]-N-methylethanimidamide is C=C/C=C\C=C/C(=C)NC(=N/CC1CCCCC1)/N=C(\C)N(C)CCC(=C)N(C)C/C=C\C.
What is the InChIKey of N-[3-[[(Z)-but-2-enyl]-methylamino]but-3-enyl]-N'-[N'-(cyclohexylmethyl)-N-[(3Z,5Z)-octa-1,3,5,7-tetraen-2-yl]carbamimidoyl]-N-methylethanimidamide?
The InChIKey is NQPNKBHZNQLHBU-QIPPSKLQSA-N. The full InChI is InChI=1S/C28H45N5/c1-8-10-12-14-17-24(3)30-28(29-23-27-18-15-13-16-19-27)31-26(5)33(7)22-20-25(4)32(6)21-11-9-2/h8-12,14,17,27H,1,3-4,13,15-16,18-23H2,2,5-7H3,(H,29,30)/b11-9-,12-10-,17-14-,31-26+.
What are the key properties of N-[3-[[(Z)-but-2-enyl]-methylamino]but-3-enyl]-N'-[N'-(cyclohexylmethyl)-N-[(3Z,5Z)-octa-1,3,5,7-tetraen-2-yl]carbamimidoyl]-N-methylethanimidamide?
N-[3-[[(Z)-but-2-enyl]-methylamino]but-3-enyl]-N'-[N'-(cyclohexylmethyl)-N-[(3Z,5Z)-octa-1,3,5,7-tetraen-2-yl]carbamimidoyl]-N-methylethanimidamide has a molecular weight of 451.70 g/mol, XLogP of 6.09, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(Z)-but-2-enyl]-methylamino]but-3-enyl]-N'-[N'-(cyclohexylmethyl)-N-[(3Z,5Z)-octa-1,3,5,7-tetraen-2-yl]carbamimidoyl]-N-methylethanimidamide is sourced from PubChem (CID 142229542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).