tert-butyl N-[4-[[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]methyl]cyclohexyl]carbamate

C25H31N5O3 — CID 171674285

IUPACtert-butyl N-[4-[[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]methyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CNC(=O)c2ccc3nc(-c4ccncc4)[nH]c3c2)CC1
InChIInChI=1S/C25H31N5O3/c1-25(2,3)33-24(32)28-19-7-4-16(5-8-19)15-27-23(31)18-6-9-20-21(14-18)30-22(29-20)17-10-12-26-13-11-17/h6,9-14,16,19H,4-5,7-8,15H2,1-3H3,(H,27,31)(H,28,32)(H,29,30)
InChIKeyYUGDDGHPYTZEAU-UHFFFAOYSA-N
MW449.56 g/mol
LogP4.44
Rot. Bonds5

About tert-butyl N-[4-[[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]methyl]cyclohexyl]carbamate

tert-butyl N-[4-[[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]methyl]cyclohexyl]carbamate (PubChem CID 171674285) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is tert-butyl N-[4-[[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]methyl]cyclohexyl]carbamate
PubChem CID171674285
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Nametert-butyl N-[4-[[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]methyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CNC(=O)c2ccc3nc(-c4ccncc4)[nH]c3c2)CC1
InChIInChI=1S/C25H31N5O3/c1-25(2,3)33-24(32)28-19-7-4-16(5-8-19)15-27-23(31)18-6-9-20-21(14-18)30-22(29-20)17-10-12-26-13-11-17/h6,9-14,16,19H,4-5,7-8,15H2,1-3H3,(H,27,31)(H,28,32)(H,29,30)
InChIKeyYUGDDGHPYTZEAU-UHFFFAOYSA-N
XLogP4.44
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[4-[[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]methyl]cyclohexyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 59880041
2-pyridin-4-yl-3H-benzimidazole-5-carboxylic acid
CID 2771800
tert-butyl N-[4-[[(3,5-difluoro-4-hydroxybenzoyl)amino]methyl]cyclohexyl]carbamate
CID 175625005
tert-butyl 4-[[3-methyl-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylate
CID 123635731
N-[2-(dimethylamino)ethyl]-4-[6-[2-[4-[[4-[[4-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]cyclohexyl]methyl]cyclohexyl]carbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide
CID 138649311
tert-butyl N-[(1S,3S)-3-[[3-(6-methoxy-1H-benzimidazol-2-yl)-1H-indazole-5-carbonyl]amino]cyclopentyl]carbamate
CID 172633319
tert-butyl N-[4-(1H-benzimidazol-2-ylamino)cyclohexyl]carbamate
CID 133410404
2-[4-(cyclohexylcarbamoyl)phenyl]-N-(2-methylcyclohexyl)-3H-benzimidazole-5-carboxamide
CID 20739970
2-(4-aminophenyl)-N-cyclohexyl-3H-benzimidazole-5-carboxamide
CID 11359566
4-(6-benzamido-1H-benzimidazol-2-yl)-N-(4-methylcyclohexyl)benzamide
CID 20740000
tert-butyl N-[[4-[[(2-bromopyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate
CID 58002056
N-(1-amino-3-methyl-1-oxobutan-2-yl)-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 18685984

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]methyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]methyl]cyclohexyl]carbamate (CID 171674285) is tert-butyl N-[4-[[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]methyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]methyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]methyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(CNC(=O)c2ccc3nc(-c4ccncc4)[nH]c3c2)CC1.
What is the InChIKey of tert-butyl N-[4-[[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]methyl]cyclohexyl]carbamate?
The InChIKey is YUGDDGHPYTZEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-25(2,3)33-24(32)28-19-7-4-16(5-8-19)15-27-23(31)18-6-9-20-21(14-18)30-22(29-20)17-10-12-26-13-11-17/h6,9-14,16,19H,4-5,7-8,15H2,1-3H3,(H,27,31)(H,28,32)(H,29,30).
What are the key properties of tert-butyl N-[4-[[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]methyl]cyclohexyl]carbamate?
tert-butyl N-[4-[[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]methyl]cyclohexyl]carbamate has a molecular weight of 449.56 g/mol, XLogP of 4.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 171674285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).