3-(benzimidazol-1-yl)-N-[2-(cycloheptylamino)ethyl]propanamide;dihydrochloride

C19H30Cl2N4O — CID 119619800

IUPAC3-(benzimidazol-1-yl)-N-[2-(cycloheptylamino)ethyl]propanamide;dihydrochloride
SMILESCl.Cl.O=C(CCn1cnc2ccccc21)NCCNC1CCCCCC1
InChIInChI=1S/C19H28N4O.2ClH/c24-19(21-13-12-20-16-7-3-1-2-4-8-16)11-14-23-15-22-17-9-5-6-10-18(17)23;;/h5-6,9-10,15-16,20H,1-4,7-8,11-14H2,(H,21,24);2*1H
InChIKeyVOHCMVGUSIKWDJ-UHFFFAOYSA-N
MW401.38 g/mol
LogP3.70
Rot. Bonds7

About 3-(benzimidazol-1-yl)-N-[2-(cycloheptylamino)ethyl]propanamide;dihydrochloride

3-(benzimidazol-1-yl)-N-[2-(cycloheptylamino)ethyl]propanamide;dihydrochloride (PubChem CID 119619800) has the molecular formula C19H30Cl2N4O and a molecular weight of 401.38 g/mol. Its IUPAC name is 3-(benzimidazol-1-yl)-N-[2-(cycloheptylamino)ethyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name3-(benzimidazol-1-yl)-N-[2-(cycloheptylamino)ethyl]propanamide;dihydrochloride
PubChem CID119619800
Molecular FormulaC19H30Cl2N4O
Molecular Weight401.38 g/mol
Exact Mass400.18
IUPAC Name3-(benzimidazol-1-yl)-N-[2-(cycloheptylamino)ethyl]propanamide;dihydrochloride
SMILESCl.Cl.O=C(CCn1cnc2ccccc21)NCCNC1CCCCCC1
InChIInChI=1S/C19H28N4O.2ClH/c24-19(21-13-12-20-16-7-3-1-2-4-8-16)11-14-23-15-22-17-9-5-6-10-18(17)23;;/h5-6,9-10,15-16,20H,1-4,7-8,11-14H2,(H,21,24);2*1H
InChIKeyVOHCMVGUSIKWDJ-UHFFFAOYSA-N
XLogP3.70
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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cyclohexyl 4-(benzimidazol-1-yl)butanoate
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3-(benzimidazol-1-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-yl)-N-[2-(cycloheptylamino)ethyl]propanamide;dihydrochloride?
The IUPAC name of 3-(benzimidazol-1-yl)-N-[2-(cycloheptylamino)ethyl]propanamide;dihydrochloride (CID 119619800) is 3-(benzimidazol-1-yl)-N-[2-(cycloheptylamino)ethyl]propanamide;dihydrochloride.
What is the SMILES notation for 3-(benzimidazol-1-yl)-N-[2-(cycloheptylamino)ethyl]propanamide;dihydrochloride?
The canonical SMILES for 3-(benzimidazol-1-yl)-N-[2-(cycloheptylamino)ethyl]propanamide;dihydrochloride is Cl.Cl.O=C(CCn1cnc2ccccc21)NCCNC1CCCCCC1.
What is the InChIKey of 3-(benzimidazol-1-yl)-N-[2-(cycloheptylamino)ethyl]propanamide;dihydrochloride?
The InChIKey is VOHCMVGUSIKWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O.2ClH/c24-19(21-13-12-20-16-7-3-1-2-4-8-16)11-14-23-15-22-17-9-5-6-10-18(17)23;;/h5-6,9-10,15-16,20H,1-4,7-8,11-14H2,(H,21,24);2*1H.
What are the key properties of 3-(benzimidazol-1-yl)-N-[2-(cycloheptylamino)ethyl]propanamide;dihydrochloride?
3-(benzimidazol-1-yl)-N-[2-(cycloheptylamino)ethyl]propanamide;dihydrochloride has a molecular weight of 401.38 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-yl)-N-[2-(cycloheptylamino)ethyl]propanamide;dihydrochloride is sourced from PubChem (CID 119619800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).