3-[4-[1-(1-benzylpiperidin-4-yl)-2-[(5,6-dichloro-1H-benzimidazol-2-yl)amino]ethyl]phenyl]benzonitrile

C34H31Cl2N5 — CID 11330685

IUPAC3-[4-[1-(1-benzylpiperidin-4-yl)-2-[(5,6-dichloro-1H-benzimidazol-2-yl)amino]ethyl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(C(CNc3nc4cc(Cl)c(Cl)cc4[nH]3)C3CCN(Cc4ccccc4)CC3)cc2)c1
InChIInChI=1S/C34H31Cl2N5/c35-30-18-32-33(19-31(30)36)40-34(39-32)38-21-29(27-13-15-41(16-14-27)22-23-5-2-1-3-6-23)26-11-9-25(10-12-26)28-8-4-7-24(17-28)20-37/h1-12,17-19,27,29H,13-16,21-22H2,(H2,38,39,40)
InChIKeyKVTPEPUQRRBXOC-UHFFFAOYSA-N
MW580.56 g/mol
LogP8.52
Rot. Bonds8

About 3-[4-[1-(1-benzylpiperidin-4-yl)-2-[(5,6-dichloro-1H-benzimidazol-2-yl)amino]ethyl]phenyl]benzonitrile

3-[4-[1-(1-benzylpiperidin-4-yl)-2-[(5,6-dichloro-1H-benzimidazol-2-yl)amino]ethyl]phenyl]benzonitrile (PubChem CID 11330685) has the molecular formula C34H31Cl2N5 and a molecular weight of 580.56 g/mol. Its IUPAC name is 3-[4-[1-(1-benzylpiperidin-4-yl)-2-[(5,6-dichloro-1H-benzimidazol-2-yl)amino]ethyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[1-(1-benzylpiperidin-4-yl)-2-[(5,6-dichloro-1H-benzimidazol-2-yl)amino]ethyl]phenyl]benzonitrile
PubChem CID11330685
Molecular FormulaC34H31Cl2N5
Molecular Weight580.56 g/mol
Exact Mass579.20
IUPAC Name3-[4-[1-(1-benzylpiperidin-4-yl)-2-[(5,6-dichloro-1H-benzimidazol-2-yl)amino]ethyl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(C(CNc3nc4cc(Cl)c(Cl)cc4[nH]3)C3CCN(Cc4ccccc4)CC3)cc2)c1
InChIInChI=1S/C34H31Cl2N5/c35-30-18-32-33(19-31(30)36)40-34(39-32)38-21-29(27-13-15-41(16-14-27)22-23-5-2-1-3-6-23)26-11-9-25(10-12-26)28-8-4-7-24(17-28)20-37/h1-12,17-19,27,29H,13-16,21-22H2,(H2,38,39,40)
InChIKeyKVTPEPUQRRBXOC-UHFFFAOYSA-N
XLogP8.52
TPSA67.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.56
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N'-[4-(5,6-dichloro-1H-benzimidazol-2-yl)phenyl]-N'-[2-(diethylamino)ethyl]-N,N-diethylethane-1,2-diamine
CID 9934686
1-Benzyl-5,6-dichloro-2-piperazin-1-ylbenzimidazole
CID 10498784
4''-[[(6-chloro-5-fluoro-1H-benzoimidazol-2-ylmethyl)-amino]-(1-cyclopropylmethyl-piperidin-4-yl)-methyl]-biphenyl-3-carbonitrile
CID 11156790
3-((1S,4R,5S)-4-((5,6-dichloro-1H-benzo[d]imidazol-2-yl)(3-(4-methylpiperazin-1-yl)propyl)amino)bicyclo[3.1.0]hexan-1-yl)benzonitrile
CID 11191656
3-((1R,4R,6R)-4-((5,6-dichloro-1H-benzo[d]imidazol-2-yl)((1-(methylsulfonyl)piperidin-4-yl)methyl)amino)bicyclo[4.1.0]heptan-1-yl)benzonitrile
CID 11307645
4''-{[(6-chloro-5-fluoro-1H-benzoimidazol-2-ylmethyl)-amino]-piperidin-4-yl-methyl}-biphenyl-3-carbonitrile
CID 11317465
4''-[[(6-chloro-5-fluoro-1H-benzoimidazol-2-ylmethyl)-amino]-(1-cyclopentyl-piperidin-4-yl)-methyl]-biphenyl-3-carbonitrile
CID 11318709
3-((1S,4R,5S)-4-((6-chloro-5-fluoro-1H-benzo[d]imidazol-2-yl)(3-(4-methylpiperazin-1-yl)propyl)amino)bicyclo[3.1.0]hexan-1-yl)benzonitrile
CID 11329623
3-((1R,4R,6R)-4-((6-chloro-5-fluoro-1H-benzo[d]imidazol-2-yl)(3-(4-methylpiperazin-1-yl)propyl)amino)bicyclo[4.1.0]heptan-1-yl)benzonitrile
CID 11329860
3-((1R,4R,6R)-4-((5,6-dichloro-1H-benzo[d]imidazol-2-yl)(3-(4-methylpiperazin-1-yl)propyl)amino)bicyclo[4.1.0]heptan-1-yl)benzonitrile
CID 11353174
4''-[1-(1-benzyl-piperidin-4-yl)-3-(4,6-dichloro-1H-benzoimidazol-2-yl)-propyl]-biphenyl-3-carbonitrile
CID 11433168
5,6-dichloro-N-((1R,3R,6R)-6-(3-((dimethylamino)methyl)phenyl)bicyclo[4.1.0]heptan-3-yl)-N-(3-(4-methylpiperazin-1-yl)propyl)-1H-benzo[d]imidazol-2-amine
CID 11455871

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(1-benzylpiperidin-4-yl)-2-[(5,6-dichloro-1H-benzimidazol-2-yl)amino]ethyl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[1-(1-benzylpiperidin-4-yl)-2-[(5,6-dichloro-1H-benzimidazol-2-yl)amino]ethyl]phenyl]benzonitrile (CID 11330685) is 3-[4-[1-(1-benzylpiperidin-4-yl)-2-[(5,6-dichloro-1H-benzimidazol-2-yl)amino]ethyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[1-(1-benzylpiperidin-4-yl)-2-[(5,6-dichloro-1H-benzimidazol-2-yl)amino]ethyl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[1-(1-benzylpiperidin-4-yl)-2-[(5,6-dichloro-1H-benzimidazol-2-yl)amino]ethyl]phenyl]benzonitrile is N#Cc1cccc(-c2ccc(C(CNc3nc4cc(Cl)c(Cl)cc4[nH]3)C3CCN(Cc4ccccc4)CC3)cc2)c1.
What is the InChIKey of 3-[4-[1-(1-benzylpiperidin-4-yl)-2-[(5,6-dichloro-1H-benzimidazol-2-yl)amino]ethyl]phenyl]benzonitrile?
The InChIKey is KVTPEPUQRRBXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31Cl2N5/c35-30-18-32-33(19-31(30)36)40-34(39-32)38-21-29(27-13-15-41(16-14-27)22-23-5-2-1-3-6-23)26-11-9-25(10-12-26)28-8-4-7-24(17-28)20-37/h1-12,17-19,27,29H,13-16,21-22H2,(H2,38,39,40).
What are the key properties of 3-[4-[1-(1-benzylpiperidin-4-yl)-2-[(5,6-dichloro-1H-benzimidazol-2-yl)amino]ethyl]phenyl]benzonitrile?
3-[4-[1-(1-benzylpiperidin-4-yl)-2-[(5,6-dichloro-1H-benzimidazol-2-yl)amino]ethyl]phenyl]benzonitrile has a molecular weight of 580.56 g/mol, XLogP of 8.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(1-benzylpiperidin-4-yl)-2-[(5,6-dichloro-1H-benzimidazol-2-yl)amino]ethyl]phenyl]benzonitrile is sourced from PubChem (CID 11330685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).