2-acetamido-3-(2,3-dimethoxyphenyl)-N-[1-(1-phenyltetrazol-5-yl)piperidin-4-yl]propanamide

C25H31N7O4 — CID 3231808

IUPAC2-acetamido-3-(2,3-dimethoxyphenyl)-N-[1-(1-phenyltetrazol-5-yl)piperidin-4-yl]propanamide
SMILESCOc1cccc(CC(NC(C)=O)C(=O)NC2CCN(c3nnnn3-c3ccccc3)CC2)c1OC
InChIInChI=1S/C25H31N7O4/c1-17(33)26-21(16-18-8-7-11-22(35-2)23(18)36-3)24(34)27-19-12-14-31(15-13-19)25-28-29-30-32(25)20-9-5-4-6-10-20/h4-11,19,21H,12-16H2,1-3H3,(H,26,33)(H,27,34)
InChIKeyHTQQIAFMHIHJKJ-UHFFFAOYSA-N
MW493.57 g/mol
LogP1.51
Rot. Bonds9

About 2-acetamido-3-(2,3-dimethoxyphenyl)-N-[1-(1-phenyltetrazol-5-yl)piperidin-4-yl]propanamide

2-acetamido-3-(2,3-dimethoxyphenyl)-N-[1-(1-phenyltetrazol-5-yl)piperidin-4-yl]propanamide (PubChem CID 3231808) has the molecular formula C25H31N7O4 and a molecular weight of 493.57 g/mol. Its IUPAC name is 2-acetamido-3-(2,3-dimethoxyphenyl)-N-[1-(1-phenyltetrazol-5-yl)piperidin-4-yl]propanamide.

Molecular Properties

Compound Name2-acetamido-3-(2,3-dimethoxyphenyl)-N-[1-(1-phenyltetrazol-5-yl)piperidin-4-yl]propanamide
PubChem CID3231808
Molecular FormulaC25H31N7O4
Molecular Weight493.57 g/mol
Exact Mass493.24
IUPAC Name2-acetamido-3-(2,3-dimethoxyphenyl)-N-[1-(1-phenyltetrazol-5-yl)piperidin-4-yl]propanamide
SMILESCOc1cccc(CC(NC(C)=O)C(=O)NC2CCN(c3nnnn3-c3ccccc3)CC2)c1OC
InChIInChI=1S/C25H31N7O4/c1-17(33)26-21(16-18-8-7-11-22(35-2)23(18)36-3)24(34)27-19-12-14-31(15-13-19)25-28-29-30-32(25)20-9-5-4-6-10-20/h4-11,19,21H,12-16H2,1-3H3,(H,26,33)(H,27,34)
InChIKeyHTQQIAFMHIHJKJ-UHFFFAOYSA-N
XLogP1.51
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
2-Acetylamino-3-(3-methoxy-phenyl)-N-[1-(1-phenyl-1H-tetrazol-5-yl)-piperidin-4-yl]-propionamide
CID 3232426
1-(3,4-dimethoxybenzoyl)-4-(1-phenyl-1H-tetrazol-5-yl)piperazine
CID 1242876
7-(2,3-dimethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 2792597
8-[(1-Benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360807
8-[(1-Cyclohexyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360819
8-[(1-Cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360830
8-[(1-Butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360840
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide
CID 90285381
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide
CID 90285503
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]pentanamide
CID 90294467

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(2,3-dimethoxyphenyl)-N-[1-(1-phenyltetrazol-5-yl)piperidin-4-yl]propanamide?
The IUPAC name of 2-acetamido-3-(2,3-dimethoxyphenyl)-N-[1-(1-phenyltetrazol-5-yl)piperidin-4-yl]propanamide (CID 3231808) is 2-acetamido-3-(2,3-dimethoxyphenyl)-N-[1-(1-phenyltetrazol-5-yl)piperidin-4-yl]propanamide.
What is the SMILES notation for 2-acetamido-3-(2,3-dimethoxyphenyl)-N-[1-(1-phenyltetrazol-5-yl)piperidin-4-yl]propanamide?
The canonical SMILES for 2-acetamido-3-(2,3-dimethoxyphenyl)-N-[1-(1-phenyltetrazol-5-yl)piperidin-4-yl]propanamide is COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(c3nnnn3-c3ccccc3)CC2)c1OC.
What is the InChIKey of 2-acetamido-3-(2,3-dimethoxyphenyl)-N-[1-(1-phenyltetrazol-5-yl)piperidin-4-yl]propanamide?
The InChIKey is HTQQIAFMHIHJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O4/c1-17(33)26-21(16-18-8-7-11-22(35-2)23(18)36-3)24(34)27-19-12-14-31(15-13-19)25-28-29-30-32(25)20-9-5-4-6-10-20/h4-11,19,21H,12-16H2,1-3H3,(H,26,33)(H,27,34).
What are the key properties of 2-acetamido-3-(2,3-dimethoxyphenyl)-N-[1-(1-phenyltetrazol-5-yl)piperidin-4-yl]propanamide?
2-acetamido-3-(2,3-dimethoxyphenyl)-N-[1-(1-phenyltetrazol-5-yl)piperidin-4-yl]propanamide has a molecular weight of 493.57 g/mol, XLogP of 1.51, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(2,3-dimethoxyphenyl)-N-[1-(1-phenyltetrazol-5-yl)piperidin-4-yl]propanamide is sourced from PubChem (CID 3231808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).