1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-benzylbenzimidazol-2-one;dihydrochloride

C34H38Cl2N4O — CID 20506369

IUPAC1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-benzylbenzimidazol-2-one;dihydrochloride
SMILESCl.Cl.O=c1n(CCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C34H36N4O.2ClH/c39-34-37(31-19-10-11-20-32(31)38(34)27-28-13-4-1-5-14-28)22-12-21-35-23-25-36(26-24-35)33(29-15-6-2-7-16-29)30-17-8-3-9-18-30;;/h1-11,13-20,33H,12,21-27H2;2*1H
InChIKeyOAVNZGIBEMPVDI-UHFFFAOYSA-N
MW589.61 g/mol
LogP6.49
Rot. Bonds9

About 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-benzylbenzimidazol-2-one;dihydrochloride

1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-benzylbenzimidazol-2-one;dihydrochloride (PubChem CID 20506369) has the molecular formula C34H38Cl2N4O and a molecular weight of 589.61 g/mol. Its IUPAC name is 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-benzylbenzimidazol-2-one;dihydrochloride.

Molecular Properties

Compound Name1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-benzylbenzimidazol-2-one;dihydrochloride
PubChem CID20506369
Molecular FormulaC34H38Cl2N4O
Molecular Weight589.61 g/mol
Exact Mass588.24
IUPAC Name1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-benzylbenzimidazol-2-one;dihydrochloride
SMILESCl.Cl.O=c1n(CCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C34H36N4O.2ClH/c39-34-37(31-19-10-11-20-32(31)38(34)27-28-13-4-1-5-14-28)22-12-21-35-23-25-36(26-24-35)33(29-15-6-2-7-16-29)30-17-8-3-9-18-30;;/h1-11,13-20,33H,12,21-27H2;2*1H
InChIKeyOAVNZGIBEMPVDI-UHFFFAOYSA-N
XLogP6.49
TPSA33.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.61
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(4-benzhydrylpiperazin-1-yl)propyl]quinazoline-2,4-dione
CID 13488383
3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-4-phenyl-1,3-thiazol-2-one;dihydrochloride
CID 3066238
3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-chloro-1H-benzimidazol-2-one
CID 13105521
1-benzhydryl-4-(3-chloropropyl)piperazine
CID 10936372
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-2-phenylindole
CID 4680797
3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methyl-1-prop-1-en-2-ylbenzimidazol-2-one
CID 20506317
1-benzhydryl-4-butylpiperazine
CID 13416419
3-[3-[4-[(2,4-dichlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one
CID 13105572
4-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 12020216
1-benzhydryl-4-octylpiperazine
CID 12006583
3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propan-1-amine
CID 174296137
2-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
CID 70443429

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-benzylbenzimidazol-2-one;dihydrochloride?
The IUPAC name of 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-benzylbenzimidazol-2-one;dihydrochloride (CID 20506369) is 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-benzylbenzimidazol-2-one;dihydrochloride.
What is the SMILES notation for 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-benzylbenzimidazol-2-one;dihydrochloride?
The canonical SMILES for 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-benzylbenzimidazol-2-one;dihydrochloride is Cl.Cl.O=c1n(CCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2n1Cc1ccccc1.
What is the InChIKey of 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-benzylbenzimidazol-2-one;dihydrochloride?
The InChIKey is OAVNZGIBEMPVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O.2ClH/c39-34-37(31-19-10-11-20-32(31)38(34)27-28-13-4-1-5-14-28)22-12-21-35-23-25-36(26-24-35)33(29-15-6-2-7-16-29)30-17-8-3-9-18-30;;/h1-11,13-20,33H,12,21-27H2;2*1H.
What are the key properties of 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-benzylbenzimidazol-2-one;dihydrochloride?
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-benzylbenzimidazol-2-one;dihydrochloride has a molecular weight of 589.61 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-benzylbenzimidazol-2-one;dihydrochloride is sourced from PubChem (CID 20506369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).