N-[[3-(3H-benzimidazol-5-yl)phenyl]methyl]-1-cyclohexylmethanamine;tert-butyl 5-[3-[(cyclohexylmethylamino)methyl]phenyl]benzimidazole-1-carboxylate;hydrochloride

C47H59ClN6O2 — CID 159850762

IUPACN-[[3-(3H-benzimidazol-5-yl)phenyl]methyl]-1-cyclohexylmethanamine;tert-butyl 5-[3-[(cyclohexylmethylamino)methyl]phenyl]benzimidazole-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)n1cnc2cc(-c3cccc(CNCC4CCCCC4)c3)ccc21.Cl.c1cc(CNCC2CCCCC2)cc(-c2ccc3nc[nH]c3c2)c1
InChIInChI=1S/C26H33N3O2.C21H25N3.ClH/c1-26(2,3)31-25(30)29-18-28-23-15-22(12-13-24(23)29)21-11-7-10-20(14-21)17-27-16-19-8-5-4-6-9-19;1-2-5-16(6-3-1)13-22-14-17-7-4-8-18(11-17)19-9-10-20-21(12-19)24-15-23-20;/h7,10-15,18-19,27H,4-6,8-9,16-17H2,1-3H3;4,7-12,15-16,22H,1-3,5-6,13-14H2,(H,23,24);1H
InChIKeyAPLXYINSPQKJSF-UHFFFAOYSA-N
MW775.48 g/mol
LogP11.48
Rot. Bonds10

About N-[[3-(3H-benzimidazol-5-yl)phenyl]methyl]-1-cyclohexylmethanamine;tert-butyl 5-[3-[(cyclohexylmethylamino)methyl]phenyl]benzimidazole-1-carboxylate;hydrochloride

N-[[3-(3H-benzimidazol-5-yl)phenyl]methyl]-1-cyclohexylmethanamine;tert-butyl 5-[3-[(cyclohexylmethylamino)methyl]phenyl]benzimidazole-1-carboxylate;hydrochloride (PubChem CID 159850762) has the molecular formula C47H59ClN6O2 and a molecular weight of 775.48 g/mol. Its IUPAC name is N-[[3-(3H-benzimidazol-5-yl)phenyl]methyl]-1-cyclohexylmethanamine;tert-butyl 5-[3-[(cyclohexylmethylamino)methyl]phenyl]benzimidazole-1-carboxylate;hydrochloride.

Molecular Properties

Compound NameN-[[3-(3H-benzimidazol-5-yl)phenyl]methyl]-1-cyclohexylmethanamine;tert-butyl 5-[3-[(cyclohexylmethylamino)methyl]phenyl]benzimidazole-1-carboxylate;hydrochloride
PubChem CID159850762
Molecular FormulaC47H59ClN6O2
Molecular Weight775.48 g/mol
Exact Mass774.44
IUPAC NameN-[[3-(3H-benzimidazol-5-yl)phenyl]methyl]-1-cyclohexylmethanamine;tert-butyl 5-[3-[(cyclohexylmethylamino)methyl]phenyl]benzimidazole-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)n1cnc2cc(-c3cccc(CNCC4CCCCC4)c3)ccc21.Cl.c1cc(CNCC2CCCCC2)cc(-c2ccc3nc[nH]c3c2)c1
InChIInChI=1S/C26H33N3O2.C21H25N3.ClH/c1-26(2,3)31-25(30)29-18-28-23-15-22(12-13-24(23)29)21-11-7-10-20(14-21)17-27-16-19-8-5-4-6-9-19;1-2-5-16(6-3-1)13-22-14-17-7-4-8-18(11-17)19-9-10-20-21(12-19)24-15-23-20;/h7,10-15,18-19,27H,4-6,8-9,16-17H2,1-3H3;4,7-12,15-16,22H,1-3,5-6,13-14H2,(H,23,24);1H
InChIKeyAPLXYINSPQKJSF-UHFFFAOYSA-N
XLogP11.48
TPSA96.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.48
LogP ≤ 511.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-(3H-benzimidazol-5-ylamino)piperidine-1-carboxylate
CID 22100837
benzyl 2-[[3-(3H-benzimidazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 69025750
tert-butyl 3-[4-(3H-benzimidazol-5-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 140700037
N-(3H-benzimidazol-5-ylmethyl)-2-[(2R)-1-methylpiperidin-2-yl]acetamide
CID 126451275
tert-butyl 4-[3-chloro-6-[3-(methylaminomethyl)phenyl]quinolin-2-yl]piperazine-1-carboxylate
CID 166485621
(2S)-2-[[4-(3H-benzimidazol-5-yl)-3-methylphenyl]methylamino]-3-cyclohexylpropan-1-ol;dihydrochloride
CID 140553000
N-[(2S)-1-(cyclohexylmethylamino)-3-hydroxy-1-oxopropan-2-yl]-3H-benzimidazole-5-carboxamide
CID 6723252
3H-benzimidazole-5-carboxylic acid;1-(3H-benzimidazol-5-yl)-2-(1-methylpiperidin-4-yl)ethanone;tert-butyl 5-[2-(1-methylpiperidin-4-yl)acetyl]benzimidazole-1-carboxylate;tert-butyl 6-[2-(1-methylpiperidin-4-yl)acetyl]benzimidazole-1-carboxylate;2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-N-(1-methylpiperidin-4-yl)-3H-benzimidazole-5-carboxamide
CID 161372580
tert-butyl 6-methylbenzimidazole-1-carboxylate
CID 59283343
tert-butyl N-[[6-[(cyclohexylmethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]carbamate
CID 155167651
tert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate
CID 53415255
1-(3H-benzimidazol-5-ylmethyl)-3-cyclopentylurea
CID 110775446

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3H-benzimidazol-5-yl)phenyl]methyl]-1-cyclohexylmethanamine;tert-butyl 5-[3-[(cyclohexylmethylamino)methyl]phenyl]benzimidazole-1-carboxylate;hydrochloride?
The IUPAC name of N-[[3-(3H-benzimidazol-5-yl)phenyl]methyl]-1-cyclohexylmethanamine;tert-butyl 5-[3-[(cyclohexylmethylamino)methyl]phenyl]benzimidazole-1-carboxylate;hydrochloride (CID 159850762) is N-[[3-(3H-benzimidazol-5-yl)phenyl]methyl]-1-cyclohexylmethanamine;tert-butyl 5-[3-[(cyclohexylmethylamino)methyl]phenyl]benzimidazole-1-carboxylate;hydrochloride.
What is the SMILES notation for N-[[3-(3H-benzimidazol-5-yl)phenyl]methyl]-1-cyclohexylmethanamine;tert-butyl 5-[3-[(cyclohexylmethylamino)methyl]phenyl]benzimidazole-1-carboxylate;hydrochloride?
The canonical SMILES for N-[[3-(3H-benzimidazol-5-yl)phenyl]methyl]-1-cyclohexylmethanamine;tert-butyl 5-[3-[(cyclohexylmethylamino)methyl]phenyl]benzimidazole-1-carboxylate;hydrochloride is CC(C)(C)OC(=O)n1cnc2cc(-c3cccc(CNCC4CCCCC4)c3)ccc21.Cl.c1cc(CNCC2CCCCC2)cc(-c2ccc3nc[nH]c3c2)c1.
What is the InChIKey of N-[[3-(3H-benzimidazol-5-yl)phenyl]methyl]-1-cyclohexylmethanamine;tert-butyl 5-[3-[(cyclohexylmethylamino)methyl]phenyl]benzimidazole-1-carboxylate;hydrochloride?
The InChIKey is APLXYINSPQKJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2.C21H25N3.ClH/c1-26(2,3)31-25(30)29-18-28-23-15-22(12-13-24(23)29)21-11-7-10-20(14-21)17-27-16-19-8-5-4-6-9-19;1-2-5-16(6-3-1)13-22-14-17-7-4-8-18(11-17)19-9-10-20-21(12-19)24-15-23-20;/h7,10-15,18-19,27H,4-6,8-9,16-17H2,1-3H3;4,7-12,15-16,22H,1-3,5-6,13-14H2,(H,23,24);1H.
What are the key properties of N-[[3-(3H-benzimidazol-5-yl)phenyl]methyl]-1-cyclohexylmethanamine;tert-butyl 5-[3-[(cyclohexylmethylamino)methyl]phenyl]benzimidazole-1-carboxylate;hydrochloride?
N-[[3-(3H-benzimidazol-5-yl)phenyl]methyl]-1-cyclohexylmethanamine;tert-butyl 5-[3-[(cyclohexylmethylamino)methyl]phenyl]benzimidazole-1-carboxylate;hydrochloride has a molecular weight of 775.48 g/mol, XLogP of 11.48, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3H-benzimidazol-5-yl)phenyl]methyl]-1-cyclohexylmethanamine;tert-butyl 5-[3-[(cyclohexylmethylamino)methyl]phenyl]benzimidazole-1-carboxylate;hydrochloride is sourced from PubChem (CID 159850762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).