4-acetamido-N-[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]-5-chloro-2-methoxybenzamide

C22H26ClN3O4 — CID 11729708

IUPAC4-acetamido-N-[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]-5-chloro-2-methoxybenzamide
SMILESCOc1cc(NC(C)=O)c(Cl)cc1C(=O)N[C@H]1C[C@@H](CO)N(Cc2ccccc2)C1
InChIInChI=1S/C22H26ClN3O4/c1-14(28)24-20-10-21(30-2)18(9-19(20)23)22(29)25-16-8-17(13-27)26(12-16)11-15-6-4-3-5-7-15/h3-7,9-10,16-17,27H,8,11-13H2,1-2H3,(H,24,28)(H,25,29)/t16-,17-/m0/s1
InChIKeyNKYXDZCZUZVJED-IRXDYDNUSA-N
MW431.92 g/mol
LogP2.67
Rot. Bonds7

About 4-acetamido-N-[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]-5-chloro-2-methoxybenzamide

4-acetamido-N-[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]-5-chloro-2-methoxybenzamide (PubChem CID 11729708) has the molecular formula C22H26ClN3O4 and a molecular weight of 431.92 g/mol. Its IUPAC name is 4-acetamido-N-[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]-5-chloro-2-methoxybenzamide.

Molecular Properties

Compound Name4-acetamido-N-[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]-5-chloro-2-methoxybenzamide
PubChem CID11729708
Molecular FormulaC22H26ClN3O4
Molecular Weight431.92 g/mol
Exact Mass431.16
IUPAC Name4-acetamido-N-[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]-5-chloro-2-methoxybenzamide
SMILESCOc1cc(NC(C)=O)c(Cl)cc1C(=O)N[C@H]1C[C@@H](CO)N(Cc2ccccc2)C1
InChIInChI=1S/C22H26ClN3O4/c1-14(28)24-20-10-21(30-2)18(9-19(20)23)22(29)25-16-8-17(13-27)26(12-16)11-15-6-4-3-5-7-15/h3-7,9-10,16-17,27H,8,11-13H2,1-2H3,(H,24,28)(H,25,29)/t16-,17-/m0/s1
InChIKeyNKYXDZCZUZVJED-IRXDYDNUSA-N
XLogP2.67
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-acetamido-N-[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]-5-chloro-2-methoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-benzamido-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide
CID 10623982
N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(2-methylpropanoylamino)benzamide
CID 10836365
methyl 3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 18981833
4-acetamido-5-chloro-2-methoxy-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 7356959
4-acetamido-N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-5-chloro-2-ethoxybenzamide
CID 10004356
N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxy-4-[(2-piperidin-1-ylacetyl)amino]benzamide
CID 3044764
3-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanoic acid
CID 142628573
4-acetamido-5-chloro-N-(2-hydroxyethyl)-2-methoxybenzamide
CID 154085397
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2,4,5-trimethoxybenzamide
CID 3059383
4-acetamido-5-chloro-N-(2-ethylphenyl)-2-methoxybenzamide
CID 17257106
4-acetamido-5-chloro-N-[(3S,4R)-3-hydroxy-1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-methoxybenzamide
CID 67914575
4-acetamido-5-chloro-2-methoxy-N-(2-methylphenyl)benzamide
CID 17257138

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]-5-chloro-2-methoxybenzamide?
The IUPAC name of 4-acetamido-N-[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]-5-chloro-2-methoxybenzamide (CID 11729708) is 4-acetamido-N-[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]-5-chloro-2-methoxybenzamide.
What is the SMILES notation for 4-acetamido-N-[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]-5-chloro-2-methoxybenzamide?
The canonical SMILES for 4-acetamido-N-[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]-5-chloro-2-methoxybenzamide is COc1cc(NC(C)=O)c(Cl)cc1C(=O)N[C@H]1C[C@@H](CO)N(Cc2ccccc2)C1.
What is the InChIKey of 4-acetamido-N-[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]-5-chloro-2-methoxybenzamide?
The InChIKey is NKYXDZCZUZVJED-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H26ClN3O4/c1-14(28)24-20-10-21(30-2)18(9-19(20)23)22(29)25-16-8-17(13-27)26(12-16)11-15-6-4-3-5-7-15/h3-7,9-10,16-17,27H,8,11-13H2,1-2H3,(H,24,28)(H,25,29)/t16-,17-/m0/s1.
What are the key properties of 4-acetamido-N-[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]-5-chloro-2-methoxybenzamide?
4-acetamido-N-[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]-5-chloro-2-methoxybenzamide has a molecular weight of 431.92 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]-5-chloro-2-methoxybenzamide is sourced from PubChem (CID 11729708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).