(1E)-3-(1H-benzimidazol-2-yl)-1-N-methyl-2-N-(3-propylhex-1-en-2-yl)buta-1,3-diene-1,2-diamine;ethane

C23H36N4 — CID 143600899

IUPAC(1E)-3-(1H-benzimidazol-2-yl)-1-N-methyl-2-N-(3-propylhex-1-en-2-yl)buta-1,3-diene-1,2-diamine;ethane
SMILESC=C(/C(=C\NC)NC(=C)C(CCC)CCC)c1nc2ccccc2[nH]1.CC
InChIInChI=1S/C21H30N4.C2H6/c1-6-10-17(11-7-2)16(4)23-20(14-22-5)15(3)21-24-18-12-8-9-13-19(18)25-21;1-2/h8-9,12-14,17,22-23H,3-4,6-7,10-11H2,1-2,5H3,(H,24,25);1-2H3/b20-14+;
InChIKeyVSFUWLGLMDWCLS-RANVTSCRSA-N
MW368.57 g/mol
LogP5.98
Rot. Bonds10

About (1E)-3-(1H-benzimidazol-2-yl)-1-N-methyl-2-N-(3-propylhex-1-en-2-yl)buta-1,3-diene-1,2-diamine;ethane

(1E)-3-(1H-benzimidazol-2-yl)-1-N-methyl-2-N-(3-propylhex-1-en-2-yl)buta-1,3-diene-1,2-diamine;ethane (PubChem CID 143600899) has the molecular formula C23H36N4 and a molecular weight of 368.57 g/mol. Its IUPAC name is (1E)-3-(1H-benzimidazol-2-yl)-1-N-methyl-2-N-(3-propylhex-1-en-2-yl)buta-1,3-diene-1,2-diamine;ethane.

Molecular Properties

Compound Name(1E)-3-(1H-benzimidazol-2-yl)-1-N-methyl-2-N-(3-propylhex-1-en-2-yl)buta-1,3-diene-1,2-diamine;ethane
PubChem CID143600899
Molecular FormulaC23H36N4
Molecular Weight368.57 g/mol
Exact Mass368.29
IUPAC Name(1E)-3-(1H-benzimidazol-2-yl)-1-N-methyl-2-N-(3-propylhex-1-en-2-yl)buta-1,3-diene-1,2-diamine;ethane
SMILESC=C(/C(=C\NC)NC(=C)C(CCC)CCC)c1nc2ccccc2[nH]1.CC
InChIInChI=1S/C21H30N4.C2H6/c1-6-10-17(11-7-2)16(4)23-20(14-22-5)15(3)21-24-18-12-8-9-13-19(18)25-21;1-2/h8-9,12-14,17,22-23H,3-4,6-7,10-11H2,1-2,5H3,(H,24,25);1-2H3/b20-14+;
InChIKeyVSFUWLGLMDWCLS-RANVTSCRSA-N
XLogP5.98
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.57
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)ethyl]-2-propylpentanamide
CID 115532400
N-[(1E)-3-(1H-benzimidazol-2-yl)-1-(methylamino)penta-1,3-dien-2-yl]-2,6-difluorobenzamide
CID 143600802
N-(1H-benzimidazol-2-yl)-2-methylpentanamide
CID 60629405
N-hydroxy-1H-benzimidazole-2-carboxamide
CID 21114230
N-(1H-benzimidazol-2-yl)-3-methylhexanamide
CID 75418801
N-(1H-benzimidazol-2-yl)-1H-benzimidazole-2-carboxamide
CID 12620222
ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(cyanoamino)prop-2-enoate
CID 5471367
(4S)-5-(1H-benzimidazol-2-yl)-N,4-dimethylpentanamide
CID 90230596
1-(1H-benzimidazol-2-ylsulfinyl)hexan-1-ol
CID 173250102
ethane;N-propyl-1H-benzimidazol-2-amine
CID 145154327
bis(2-ethyl-1H-benzimidazole);sulfane
CID 68768079
2-[(3E,5Z)-3-(1H-benzimidazol-2-yl)-6-chlorohexa-1,3,5-trien-2-yl]-5-[[(1S)-1-phenylbutyl]carbamoyl]benzoic acid
CID 155004338

Frequently Asked Questions

What is the IUPAC name of (1E)-3-(1H-benzimidazol-2-yl)-1-N-methyl-2-N-(3-propylhex-1-en-2-yl)buta-1,3-diene-1,2-diamine;ethane?
The IUPAC name of (1E)-3-(1H-benzimidazol-2-yl)-1-N-methyl-2-N-(3-propylhex-1-en-2-yl)buta-1,3-diene-1,2-diamine;ethane (CID 143600899) is (1E)-3-(1H-benzimidazol-2-yl)-1-N-methyl-2-N-(3-propylhex-1-en-2-yl)buta-1,3-diene-1,2-diamine;ethane.
What is the SMILES notation for (1E)-3-(1H-benzimidazol-2-yl)-1-N-methyl-2-N-(3-propylhex-1-en-2-yl)buta-1,3-diene-1,2-diamine;ethane?
The canonical SMILES for (1E)-3-(1H-benzimidazol-2-yl)-1-N-methyl-2-N-(3-propylhex-1-en-2-yl)buta-1,3-diene-1,2-diamine;ethane is C=C(/C(=C\NC)NC(=C)C(CCC)CCC)c1nc2ccccc2[nH]1.CC.
What is the InChIKey of (1E)-3-(1H-benzimidazol-2-yl)-1-N-methyl-2-N-(3-propylhex-1-en-2-yl)buta-1,3-diene-1,2-diamine;ethane?
The InChIKey is VSFUWLGLMDWCLS-RANVTSCRSA-N. The full InChI is InChI=1S/C21H30N4.C2H6/c1-6-10-17(11-7-2)16(4)23-20(14-22-5)15(3)21-24-18-12-8-9-13-19(18)25-21;1-2/h8-9,12-14,17,22-23H,3-4,6-7,10-11H2,1-2,5H3,(H,24,25);1-2H3/b20-14+;.
What are the key properties of (1E)-3-(1H-benzimidazol-2-yl)-1-N-methyl-2-N-(3-propylhex-1-en-2-yl)buta-1,3-diene-1,2-diamine;ethane?
(1E)-3-(1H-benzimidazol-2-yl)-1-N-methyl-2-N-(3-propylhex-1-en-2-yl)buta-1,3-diene-1,2-diamine;ethane has a molecular weight of 368.57 g/mol, XLogP of 5.98, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-3-(1H-benzimidazol-2-yl)-1-N-methyl-2-N-(3-propylhex-1-en-2-yl)buta-1,3-diene-1,2-diamine;ethane is sourced from PubChem (CID 143600899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).