3-[3-[4-[(2,4-dichlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one

C27H28Cl2N4O — CID 13105572

IUPAC3-[3-[4-[(2,4-dichlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C27H28Cl2N4O/c28-21-11-12-22(23(29)19-21)26(20-7-2-1-3-8-20)32-17-15-31(16-18-32)13-6-14-33-25-10-5-4-9-24(25)30-27(33)34/h1-5,7-12,19,26H,6,13-18H2,(H,30,34)
InChIKeyMCSHRCYLIZZJDF-UHFFFAOYSA-N
MW495.45 g/mol
LogP5.43
Rot. Bonds7

About 3-[3-[4-[(2,4-dichlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one

3-[3-[4-[(2,4-dichlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one (PubChem CID 13105572) has the molecular formula C27H28Cl2N4O and a molecular weight of 495.45 g/mol. Its IUPAC name is 3-[3-[4-[(2,4-dichlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-[4-[(2,4-dichlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one
PubChem CID13105572
Molecular FormulaC27H28Cl2N4O
Molecular Weight495.45 g/mol
Exact Mass494.16
IUPAC Name3-[3-[4-[(2,4-dichlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C27H28Cl2N4O/c28-21-11-12-22(23(29)19-21)26(20-7-2-1-3-8-20)32-17-15-31(16-18-32)13-6-14-33-25-10-5-4-9-24(25)30-27(33)34/h1-5,7-12,19,26H,6,13-18H2,(H,30,34)
InChIKeyMCSHRCYLIZZJDF-UHFFFAOYSA-N
XLogP5.43
TPSA44.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.45
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-chloro-1H-benzimidazol-2-one
CID 13105521
3-[5-[4-(2,4-dichlorophenyl)piperazin-1-yl]pentyl]-1H-benzimidazol-2-one
CID 165128018
3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one;1-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]azepane
CID 67568717
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]quinazoline-2,4-dione
CID 13488383
3-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1H-benzimidazol-2-one
CID 23369424
3-[3-(4-benzylpiperidin-1-yl)propyl]-1H-benzimidazol-2-one
CID 10427916
3-[3-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one
CID 13078402
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-benzylbenzimidazol-2-one;dihydrochloride
CID 20506369
3-[3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one;dihydrochloride
CID 3078611
4-[4-[(R)-(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]butanoic acid
CID 124564536
3-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-1H-benzimidazol-2-one
CID 13105612
3-[3-[4-[[2-(2-fluorophenyl)phenyl]methyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one
CID 20506310

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(2,4-dichlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-[4-[(2,4-dichlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one (CID 13105572) is 3-[3-[4-[(2,4-dichlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-[4-[(2,4-dichlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-[4-[(2,4-dichlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 3-[3-[4-[(2,4-dichlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one?
The InChIKey is MCSHRCYLIZZJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N4O/c28-21-11-12-22(23(29)19-21)26(20-7-2-1-3-8-20)32-17-15-31(16-18-32)13-6-14-33-25-10-5-4-9-24(25)30-27(33)34/h1-5,7-12,19,26H,6,13-18H2,(H,30,34).
What are the key properties of 3-[3-[4-[(2,4-dichlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one?
3-[3-[4-[(2,4-dichlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one has a molecular weight of 495.45 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[(2,4-dichlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 13105572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).