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

C21H31N7O3 — CID 1044828

IUPAC1-[[2-(5-aminotetrazol-1-yl)acetyl]-(2-methylpropyl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2(N(CC(C)C)C(=O)Cn3nnnc3N)CCCCC2)cc1
InChIInChI=1S/C21H31N7O3/c1-15(2)13-27(18(29)14-28-20(22)24-25-26-28)21(11-5-4-6-12-21)19(30)23-16-7-9-17(31-3)10-8-16/h7-10,15H,4-6,11-14H2,1-3H3,(H,23,30)(H2,22,24,26)
InChIKeyWOFGCGNDTZEHDO-UHFFFAOYSA-N
MW429.53 g/mol
LogP2.09
Rot. Bonds8

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

1-[[2-(5-aminotetrazol-1-yl)acetyl]-(2-methylpropyl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide (PubChem CID 1044828) has the molecular formula C21H31N7O3 and a molecular weight of 429.53 g/mol. Its IUPAC name is 1-[[2-(5-aminotetrazol-1-yl)acetyl]-(2-methylpropyl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[[2-(5-aminotetrazol-1-yl)acetyl]-(2-methylpropyl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
PubChem CID1044828
Molecular FormulaC21H31N7O3
Molecular Weight429.53 g/mol
Exact Mass429.25
IUPAC Name1-[[2-(5-aminotetrazol-1-yl)acetyl]-(2-methylpropyl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2(N(CC(C)C)C(=O)Cn3nnnc3N)CCCCC2)cc1
InChIInChI=1S/C21H31N7O3/c1-15(2)13-27(18(29)14-28-20(22)24-25-26-28)21(11-5-4-6-12-21)19(30)23-16-7-9-17(31-3)10-8-16/h7-10,15H,4-6,11-14H2,1-3H3,(H,23,30)(H2,22,24,26)
InChIKeyWOFGCGNDTZEHDO-UHFFFAOYSA-N
XLogP2.09
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Butyramide, 2-[[2-(5-aminotetrazol-1-yl)acetyl]methylamino]-N-(4-methoxyphenyl)-2-methyl-
CID 3558870
2-Acetylamino-3-(2-methoxy-phenyl)-N-[1-(1-phenyl-1H-tetrazol-5-yl)-piperidin-4-yl]-propionamide
CID 644650
2-acetamido-3-(4-methoxyphenyl)-N-[1-(1-phenyl-5-tetrazolyl)-4-piperidinyl]propanamide
CID 652603
1-(4-Methoxy-phenyl)-3-[1-(pyrrolidine-1-carbonyl)-cyclohexyl]-urea
CID 1444549
2-[(1-benzyl-1H-tetrazol-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1383773
1-(1-Phenyl-1H-tetrazol-5-yl)-piperidine-4-carboxylic acid (4-methoxy-phenyl)-amide
CID 3222675
1-(1-Phenyl-1H-tetrazol-5-yl)-piperidine-4-carboxylic acid (4-ethoxy-phenyl)-amide
CID 3222676
1-{[(5-amino-1H-tetrazol-1-yl)acetyl](4-methoxyphenyl)amino}-N-(4-methoxyphenyl)cyclohexanecarboxamide
CID 3356468
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylacetamide
CID 9438370
1-(4-methoxyphenyl)-2,2-dimethyl-4-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]piperazine
CID 70754908
2-[1-(4-Acetylpiperazine-1-carbonyl)cyclohexyl]-1-(4-methoxyphenyl)guanidine
CID 155515712
1-{[(5-amino-1H-tetrazol-1-yl)acetyl](phenyl)amino}-N-(4-methoxyphenyl)cyclohexanecarboxamide
CID 5130600

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(5-aminotetrazol-1-yl)acetyl]-(2-methylpropyl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-[[2-(5-aminotetrazol-1-yl)acetyl]-(2-methylpropyl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide (CID 1044828) is 1-[[2-(5-aminotetrazol-1-yl)acetyl]-(2-methylpropyl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[[2-(5-aminotetrazol-1-yl)acetyl]-(2-methylpropyl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-[[2-(5-aminotetrazol-1-yl)acetyl]-(2-methylpropyl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide is COc1ccc(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-methoxyphenyl)cyclohexane-1-carboxamide?
The InChIKey is WOFGCGNDTZEHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O3/c1-15(2)13-27(18(29)14-28-20(22)24-25-26-28)21(11-5-4-6-12-21)19(30)23-16-7-9-17(31-3)10-8-16/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-methoxyphenyl)cyclohexane-1-carboxamide?
1-[[2-(5-aminotetrazol-1-yl)acetyl]-(2-methylpropyl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide has a molecular weight of 429.53 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(5-aminotetrazol-1-yl)acetyl]-(2-methylpropyl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 1044828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).