N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(2-methylpropanoylamino)benzamide

C23H28ClN3O3 — CID 10836365

IUPACN-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(2-methylpropanoylamino)benzamide
SMILESCOc1cc(NC(=O)C(C)C)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C23H28ClN3O3/c1-15(2)22(28)26-20-12-21(30-3)18(11-19(20)24)23(29)25-17-9-10-27(14-17)13-16-7-5-4-6-8-16/h4-8,11-12,15,17H,9-10,13-14H2,1-3H3,(H,25,29)(H,26,28)/t17-/m0/s1
InChIKeyKOGDZZNXDVXRTP-KRWDZBQOSA-N
MW429.95 g/mol
LogP3.95
Rot. Bonds7

About N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(2-methylpropanoylamino)benzamide

N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(2-methylpropanoylamino)benzamide (PubChem CID 10836365) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(2-methylpropanoylamino)benzamide.

Molecular Properties

Compound NameN-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(2-methylpropanoylamino)benzamide
PubChem CID10836365
Molecular FormulaC23H28ClN3O3
Molecular Weight429.95 g/mol
Exact Mass429.18
IUPAC NameN-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(2-methylpropanoylamino)benzamide
SMILESCOc1cc(NC(=O)C(C)C)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C23H28ClN3O3/c1-15(2)22(28)26-20-12-21(30-3)18(11-19(20)24)23(29)25-17-9-10-27(14-17)13-16-7-5-4-6-8-16/h4-8,11-12,15,17H,9-10,13-14H2,1-3H3,(H,25,29)(H,26,28)/t17-/m0/s1
InChIKeyKOGDZZNXDVXRTP-KRWDZBQOSA-N
XLogP3.95
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(2-methylpropanoylamino)benzamide 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
5-chloro-4-(cyclopropanecarbonylamino)-N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxybenzamide
CID 139674673
N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxy-4-[(2-piperidin-1-ylacetyl)amino]benzamide
CID 3044764
N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropanecarbonylamino)-5-iodo-2-methoxybenzamide
CID 70269256
4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;dihydrochloride
CID 119827622
N-(1-benzylpyrrolidin-3-yl)-2,5-dimethoxybenzamide
CID 18156341
N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-methoxy-4-[methyl-(2,2,2-trifluoroacetyl)amino]benzamide
CID 12861966
4-amino-N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-[(2S)-pent-3-yn-2-yl]oxybenzamide
CID 15338141
4-acetamido-N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-5-chloro-2-ethoxybenzamide
CID 10004356
4-acetamido-N-[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]-5-chloro-2-methoxybenzamide
CID 11729708
N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-fluorobenzamide
CID 18156432
(2S)-2-amino-N-(1-benzylpyrrolidin-3-yl)propanamide
CID 66565242

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(2-methylpropanoylamino)benzamide?
The IUPAC name of N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(2-methylpropanoylamino)benzamide (CID 10836365) is N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(2-methylpropanoylamino)benzamide.
What is the SMILES notation for N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(2-methylpropanoylamino)benzamide?
The canonical SMILES for N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(2-methylpropanoylamino)benzamide is COc1cc(NC(=O)C(C)C)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(2-methylpropanoylamino)benzamide?
The InChIKey is KOGDZZNXDVXRTP-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28ClN3O3/c1-15(2)22(28)26-20-12-21(30-3)18(11-19(20)24)23(29)25-17-9-10-27(14-17)13-16-7-5-4-6-8-16/h4-8,11-12,15,17H,9-10,13-14H2,1-3H3,(H,25,29)(H,26,28)/t17-/m0/s1.
What are the key properties of N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(2-methylpropanoylamino)benzamide?
N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(2-methylpropanoylamino)benzamide has a molecular weight of 429.95 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(2-methylpropanoylamino)benzamide is sourced from PubChem (CID 10836365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).