3-[1-[4-[[1-(2,3-diphenylpropanoyl)piperidin-4-yl]methylamino]butyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride

C37H48ClN5O2 — CID 139906582

IUPAC3-[1-[4-[[1-(2,3-diphenylpropanoyl)piperidin-4-yl]methylamino]butyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride
SMILESCl.O=C(C(Cc1ccccc1)c1ccccc1)N1CCC(CNCCCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIInChI=1S/C37H47N5O2.ClH/c43-36(33(31-13-5-2-6-14-31)27-29-11-3-1-4-12-29)41-25-17-30(18-26-41)28-38-21-9-10-22-40-23-19-32(20-24-40)42-35-16-8-7-15-34(35)39-37(42)44;/h1-8,11-16,30,32-33,38H,9-10,17-28H2,(H,39,44);1H
InChIKeyCWFJCBHHLOGQKT-UHFFFAOYSA-N
MW630.28 g/mol
LogP6.02
Rot. Bonds12

About 3-[1-[4-[[1-(2,3-diphenylpropanoyl)piperidin-4-yl]methylamino]butyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride

3-[1-[4-[[1-(2,3-diphenylpropanoyl)piperidin-4-yl]methylamino]butyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride (PubChem CID 139906582) has the molecular formula C37H48ClN5O2 and a molecular weight of 630.28 g/mol. Its IUPAC name is 3-[1-[4-[[1-(2,3-diphenylpropanoyl)piperidin-4-yl]methylamino]butyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride.

Molecular Properties

Compound Name3-[1-[4-[[1-(2,3-diphenylpropanoyl)piperidin-4-yl]methylamino]butyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride
PubChem CID139906582
Molecular FormulaC37H48ClN5O2
Molecular Weight630.28 g/mol
Exact Mass629.35
IUPAC Name3-[1-[4-[[1-(2,3-diphenylpropanoyl)piperidin-4-yl]methylamino]butyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride
SMILESCl.O=C(C(Cc1ccccc1)c1ccccc1)N1CCC(CNCCCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIInChI=1S/C37H47N5O2.ClH/c43-36(33(31-13-5-2-6-14-31)27-29-11-3-1-4-12-29)41-25-17-30(18-26-41)28-38-21-9-10-22-40-23-19-32(20-24-40)42-35-16-8-7-15-34(35)39-37(42)44;/h1-8,11-16,30,32-33,38H,9-10,17-28H2,(H,39,44);1H
InChIKeyCWFJCBHHLOGQKT-UHFFFAOYSA-N
XLogP6.02
TPSA73.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.28
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 40880204
3-[1-(2-phenylethyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 21262755
3-[1-[4-(4-fluorophenyl)-4-phenylbutyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 58160538
benzyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59578112
3-[1-(4,4-dimethoxybutyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968490
N-(cyclopentylmethyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 172967857
2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 40881365
2-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]isoindole-1,3-dione
CID 18187410
N-[4-methyl-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentan-2-yl]benzamide
CID 44756255
3-[1-(6-phenylhexanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 57456411
3-[1-[3-(4-fluoroanilino)propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968540
3-[1-(2-aminopentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 119274801

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[[1-(2,3-diphenylpropanoyl)piperidin-4-yl]methylamino]butyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride?
The IUPAC name of 3-[1-[4-[[1-(2,3-diphenylpropanoyl)piperidin-4-yl]methylamino]butyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride (CID 139906582) is 3-[1-[4-[[1-(2,3-diphenylpropanoyl)piperidin-4-yl]methylamino]butyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride.
What is the SMILES notation for 3-[1-[4-[[1-(2,3-diphenylpropanoyl)piperidin-4-yl]methylamino]butyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride?
The canonical SMILES for 3-[1-[4-[[1-(2,3-diphenylpropanoyl)piperidin-4-yl]methylamino]butyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride is Cl.O=C(C(Cc1ccccc1)c1ccccc1)N1CCC(CNCCCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1.
What is the InChIKey of 3-[1-[4-[[1-(2,3-diphenylpropanoyl)piperidin-4-yl]methylamino]butyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride?
The InChIKey is CWFJCBHHLOGQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N5O2.ClH/c43-36(33(31-13-5-2-6-14-31)27-29-11-3-1-4-12-29)41-25-17-30(18-26-41)28-38-21-9-10-22-40-23-19-32(20-24-40)42-35-16-8-7-15-34(35)39-37(42)44;/h1-8,11-16,30,32-33,38H,9-10,17-28H2,(H,39,44);1H.
What are the key properties of 3-[1-[4-[[1-(2,3-diphenylpropanoyl)piperidin-4-yl]methylamino]butyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride?
3-[1-[4-[[1-(2,3-diphenylpropanoyl)piperidin-4-yl]methylamino]butyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride has a molecular weight of 630.28 g/mol, XLogP of 6.02, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[[1-(2,3-diphenylpropanoyl)piperidin-4-yl]methylamino]butyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride is sourced from PubChem (CID 139906582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).