1-[[2-(5-aminotetrazol-1-yl)acetyl]-(2-methylpropyl)amino]-N-(4-methylphenyl)cyclohexane-1-carboxamide

C21H31N7O2 — CID 1045078

IUPAC1-[[2-(5-aminotetrazol-1-yl)acetyl]-(2-methylpropyl)amino]-N-(4-methylphenyl)cyclohexane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(N(CC(C)C)C(=O)Cn3nnnc3N)CCCCC2)cc1
InChIInChI=1S/C21H31N7O2/c1-15(2)13-27(18(29)14-28-20(22)24-25-26-28)21(11-5-4-6-12-21)19(30)23-17-9-7-16(3)8-10-17/h7-10,15H,4-6,11-14H2,1-3H3,(H,23,30)(H2,22,24,26)
InChIKeyXZVJFEDYRROADJ-UHFFFAOYSA-N
MW413.53 g/mol
LogP2.39
Rot. Bonds7

About 1-[[2-(5-aminotetrazol-1-yl)acetyl]-(2-methylpropyl)amino]-N-(4-methylphenyl)cyclohexane-1-carboxamide

1-[[2-(5-aminotetrazol-1-yl)acetyl]-(2-methylpropyl)amino]-N-(4-methylphenyl)cyclohexane-1-carboxamide (PubChem CID 1045078) has the molecular formula C21H31N7O2 and a molecular weight of 413.53 g/mol. Its IUPAC name is 1-[[2-(5-aminotetrazol-1-yl)acetyl]-(2-methylpropyl)amino]-N-(4-methylphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[[2-(5-aminotetrazol-1-yl)acetyl]-(2-methylpropyl)amino]-N-(4-methylphenyl)cyclohexane-1-carboxamide
PubChem CID1045078
Molecular FormulaC21H31N7O2
Molecular Weight413.53 g/mol
Exact Mass413.25
IUPAC Name1-[[2-(5-aminotetrazol-1-yl)acetyl]-(2-methylpropyl)amino]-N-(4-methylphenyl)cyclohexane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(N(CC(C)C)C(=O)Cn3nnnc3N)CCCCC2)cc1
InChIInChI=1S/C21H31N7O2/c1-15(2)13-27(18(29)14-28-20(22)24-25-26-28)21(11-5-4-6-12-21)19(30)23-17-9-7-16(3)8-10-17/h7-10,15H,4-6,11-14H2,1-3H3,(H,23,30)(H2,22,24,26)
InChIKeyXZVJFEDYRROADJ-UHFFFAOYSA-N
XLogP2.39
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-Acetylamino-3-(4-fluoro-phenyl)-N-[1-(1-phenyl-1H-tetrazol-5-yl)-piperidin-4-yl]-propionamide
CID 649890
1-{[(5-amino-1H-tetrazol-1-yl)acetyl](4-methylphenyl)amino}-N-(4-methylphenyl)cyclohexanecarboxamide
CID 1205262
1-N-(4-propan-2-ylphenyl)-2-N-[4-(tetrazol-1-yl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 3230219
2-acetamido-3-(3,4-difluorophenyl)-N-[1-(1-phenyltetrazol-5-yl)piperidin-4-yl]propanamide
CID 3231809
2-Acetylamino-N-[1-(1-phenyl-1H-tetrazol-5-yl)-piperidin-4-yl]-3-o-tolyl-propionamide
CID 3232519
4-[[2-[5-(2-fluorophenyl)tetrazol-1-yl]acetyl]amino]-N,N-dimethylbenzamide
CID 16013929
2-acetamido-3-(3-fluorophenyl)-N-[1-(1-phenyltetrazol-5-yl)piperidin-4-yl]propanamide
CID 3232501
1-{[(5-amino-1H-tetrazol-1-yl)acetyl](4-methylphenyl)amino}-N-(2-methylphenyl)cyclohexanecarboxamide
CID 1204935
2-[5-(2-aminophenyl)tetrazol-1-yl]-N-(4-methylphenyl)acetamide
CID 16013921
1-[3-(4-Propan-2-ylanilino)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 24816604
N-[2-(2-methylanilino)-2-oxoethyl]-N-propyl-3-(tetrazol-1-yl)benzamide
CID 24816766
N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-4-(tetrazol-1-yl)benzamide
CID 40114551

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(5-aminotetrazol-1-yl)acetyl]-(2-methylpropyl)amino]-N-(4-methylphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-[[2-(5-aminotetrazol-1-yl)acetyl]-(2-methylpropyl)amino]-N-(4-methylphenyl)cyclohexane-1-carboxamide (CID 1045078) is 1-[[2-(5-aminotetrazol-1-yl)acetyl]-(2-methylpropyl)amino]-N-(4-methylphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[[2-(5-aminotetrazol-1-yl)acetyl]-(2-methylpropyl)amino]-N-(4-methylphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-[[2-(5-aminotetrazol-1-yl)acetyl]-(2-methylpropyl)amino]-N-(4-methylphenyl)cyclohexane-1-carboxamide is Cc1ccc(NC(=O)C2(N(CC(C)C)C(=O)Cn3nnnc3N)CCCCC2)cc1.
What is the InChIKey of 1-[[2-(5-aminotetrazol-1-yl)acetyl]-(2-methylpropyl)amino]-N-(4-methylphenyl)cyclohexane-1-carboxamide?
The InChIKey is XZVJFEDYRROADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O2/c1-15(2)13-27(18(29)14-28-20(22)24-25-26-28)21(11-5-4-6-12-21)19(30)23-17-9-7-16(3)8-10-17/h7-10,15H,4-6,11-14H2,1-3H3,(H,23,30)(H2,22,24,26).
What are the key properties of 1-[[2-(5-aminotetrazol-1-yl)acetyl]-(2-methylpropyl)amino]-N-(4-methylphenyl)cyclohexane-1-carboxamide?
1-[[2-(5-aminotetrazol-1-yl)acetyl]-(2-methylpropyl)amino]-N-(4-methylphenyl)cyclohexane-1-carboxamide has a molecular weight of 413.53 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(5-aminotetrazol-1-yl)acetyl]-(2-methylpropyl)amino]-N-(4-methylphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 1045078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).