N-[2-amino-1-[2-(1H-benzimidazol-2-yl)ethyl]benzimidazol-5-yl]-4-pentylbenzamide;hydrochloride

C28H31ClN6O — CID 90665417

IUPACN-[2-amino-1-[2-(1H-benzimidazol-2-yl)ethyl]benzimidazol-5-yl]-4-pentylbenzamide;hydrochloride
SMILESCCCCCc1ccc(C(=O)Nc2ccc3c(c2)nc(N)n3CCc2nc3ccccc3[nH]2)cc1.Cl
InChIInChI=1S/C28H30N6O.ClH/c1-2-3-4-7-19-10-12-20(13-11-19)27(35)30-21-14-15-25-24(18-21)33-28(29)34(25)17-16-26-31-22-8-5-6-9-23(22)32-26;/h5-6,8-15,18H,2-4,7,16-17H2,1H3,(H2,29,33)(H,30,35)(H,31,32);1H
InChIKeyQNQFLPPRFVTCPN-UHFFFAOYSA-N
MW503.05 g/mol
LogP6.14
Rot. Bonds9

About N-[2-amino-1-[2-(1H-benzimidazol-2-yl)ethyl]benzimidazol-5-yl]-4-pentylbenzamide;hydrochloride

N-[2-amino-1-[2-(1H-benzimidazol-2-yl)ethyl]benzimidazol-5-yl]-4-pentylbenzamide;hydrochloride (PubChem CID 90665417) has the molecular formula C28H31ClN6O and a molecular weight of 503.05 g/mol. Its IUPAC name is N-[2-amino-1-[2-(1H-benzimidazol-2-yl)ethyl]benzimidazol-5-yl]-4-pentylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-amino-1-[2-(1H-benzimidazol-2-yl)ethyl]benzimidazol-5-yl]-4-pentylbenzamide;hydrochloride
PubChem CID90665417
Molecular FormulaC28H31ClN6O
Molecular Weight503.05 g/mol
Exact Mass502.22
IUPAC NameN-[2-amino-1-[2-(1H-benzimidazol-2-yl)ethyl]benzimidazol-5-yl]-4-pentylbenzamide;hydrochloride
SMILESCCCCCc1ccc(C(=O)Nc2ccc3c(c2)nc(N)n3CCc2nc3ccccc3[nH]2)cc1.Cl
InChIInChI=1S/C28H30N6O.ClH/c1-2-3-4-7-19-10-12-20(13-11-19)27(35)30-21-14-15-25-24(18-21)33-28(29)34(25)17-16-26-31-22-8-5-6-9-23(22)32-26;/h5-6,8-15,18H,2-4,7,16-17H2,1H3,(H2,29,33)(H,30,35)(H,31,32);1H
InChIKeyQNQFLPPRFVTCPN-UHFFFAOYSA-N
XLogP6.14
TPSA101.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.05
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-[2-(1H-benzimidazol-2-yl)ethyl]benzimidazol-5-yl]-4-pentylbenzamide;hydrochloride?
The IUPAC name of N-[2-amino-1-[2-(1H-benzimidazol-2-yl)ethyl]benzimidazol-5-yl]-4-pentylbenzamide;hydrochloride (CID 90665417) is N-[2-amino-1-[2-(1H-benzimidazol-2-yl)ethyl]benzimidazol-5-yl]-4-pentylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-amino-1-[2-(1H-benzimidazol-2-yl)ethyl]benzimidazol-5-yl]-4-pentylbenzamide;hydrochloride?
The canonical SMILES for N-[2-amino-1-[2-(1H-benzimidazol-2-yl)ethyl]benzimidazol-5-yl]-4-pentylbenzamide;hydrochloride is CCCCCc1ccc(C(=O)Nc2ccc3c(c2)nc(N)n3CCc2nc3ccccc3[nH]2)cc1.Cl.
What is the InChIKey of N-[2-amino-1-[2-(1H-benzimidazol-2-yl)ethyl]benzimidazol-5-yl]-4-pentylbenzamide;hydrochloride?
The InChIKey is QNQFLPPRFVTCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O.ClH/c1-2-3-4-7-19-10-12-20(13-11-19)27(35)30-21-14-15-25-24(18-21)33-28(29)34(25)17-16-26-31-22-8-5-6-9-23(22)32-26;/h5-6,8-15,18H,2-4,7,16-17H2,1H3,(H2,29,33)(H,30,35)(H,31,32);1H.
What are the key properties of N-[2-amino-1-[2-(1H-benzimidazol-2-yl)ethyl]benzimidazol-5-yl]-4-pentylbenzamide;hydrochloride?
N-[2-amino-1-[2-(1H-benzimidazol-2-yl)ethyl]benzimidazol-5-yl]-4-pentylbenzamide;hydrochloride has a molecular weight of 503.05 g/mol, XLogP of 6.14, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-1-[2-(1H-benzimidazol-2-yl)ethyl]benzimidazol-5-yl]-4-pentylbenzamide;hydrochloride is sourced from PubChem (CID 90665417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).