cis-(1R,2S)-2-N-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]cyclohexane-1,2-diamine

C20H23ClN4 — CID 97168853

IUPACcis-(1R,2S)-2-N-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]cyclohexane-1,2-diamine
SMILESN[C@@H]1CCCC[C@@H]1Nc1nc2ccccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN4/c21-15-11-9-14(10-12-15)13-25-19-8-4-3-7-18(19)24-20(25)23-17-6-2-1-5-16(17)22/h3-4,7-12,16-17H,1-2,5-6,13,22H2,(H,23,24)/t16-,17+/m1/s1
InChIKeyDHPBNFYRMYNVQO-SJORKVTESA-N
MW354.88 g/mol
LogP4.42
Rot. Bonds4

About cis-(1R,2S)-2-N-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]cyclohexane-1,2-diamine

cis-(1R,2S)-2-N-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]cyclohexane-1,2-diamine (PubChem CID 97168853) has the molecular formula C20H23ClN4 and a molecular weight of 354.88 g/mol. Its IUPAC name is cis-(1R,2S)-2-N-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]cyclohexane-1,2-diamine.

Molecular Properties

Compound Namecis-(1R,2S)-2-N-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]cyclohexane-1,2-diamine
PubChem CID97168853
Molecular FormulaC20H23ClN4
Molecular Weight354.88 g/mol
Exact Mass354.16
IUPAC Namecis-(1R,2S)-2-N-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]cyclohexane-1,2-diamine
SMILESN[C@@H]1CCCC[C@@H]1Nc1nc2ccccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN4/c21-15-11-9-14(10-12-15)13-25-19-8-4-3-7-18(19)24-20(25)23-17-6-2-1-5-16(17)22/h3-4,7-12,16-17H,1-2,5-6,13,22H2,(H,23,24)/t16-,17+/m1/s1
InChIKeyDHPBNFYRMYNVQO-SJORKVTESA-N
XLogP4.42
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1S,2S)-2-N-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]cyclohexane-1,2-diamine
CID 97168851
2-N-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]cyclohexane-1,2-diamine
CID 71649092
1-[(4-chlorophenyl)methyl]-N-(1-methylazepan-4-yl)benzimidazol-2-amine
CID 15037387
1-[(4-chlorophenyl)methyl]-N-ethylbenzimidazol-2-amine
CID 82359547
N-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]acetamide
CID 867624
4-[[1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]amino]cyclohexan-1-ol
CID 71649347
4-N-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]cyclohexane-1,4-diamine
CID 71648982
4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]cyclohexan-1-ol
CID 71649355
tert-butyl (3S)-3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 97171751
N-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]benzamide
CID 1111773
1-benzyl-N-piperidin-4-ylbenzimidazol-2-amine;dihydrobromide
CID 3018629
1-[(4-fluorophenyl)methyl]-N-piperidin-4-ylbenzimidazol-2-amine;dihydrobromide
CID 3018631

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-N-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]cyclohexane-1,2-diamine?
The IUPAC name of cis-(1R,2S)-2-N-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]cyclohexane-1,2-diamine (CID 97168853) is cis-(1R,2S)-2-N-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]cyclohexane-1,2-diamine.
What is the SMILES notation for cis-(1R,2S)-2-N-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]cyclohexane-1,2-diamine?
The canonical SMILES for cis-(1R,2S)-2-N-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]cyclohexane-1,2-diamine is N[C@@H]1CCCC[C@@H]1Nc1nc2ccccc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of cis-(1R,2S)-2-N-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]cyclohexane-1,2-diamine?
The InChIKey is DHPBNFYRMYNVQO-SJORKVTESA-N. The full InChI is InChI=1S/C20H23ClN4/c21-15-11-9-14(10-12-15)13-25-19-8-4-3-7-18(19)24-20(25)23-17-6-2-1-5-16(17)22/h3-4,7-12,16-17H,1-2,5-6,13,22H2,(H,23,24)/t16-,17+/m1/s1.
What are the key properties of cis-(1R,2S)-2-N-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]cyclohexane-1,2-diamine?
cis-(1R,2S)-2-N-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]cyclohexane-1,2-diamine has a molecular weight of 354.88 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-N-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]cyclohexane-1,2-diamine is sourced from PubChem (CID 97168853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).