(2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(2-oxopyrrolidin-1-yl)anilino]propanamide

C21H24ClN3O3 — CID 25341128

IUPAC(2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(2-oxopyrrolidin-1-yl)anilino]propanamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)[C@H](C)Nc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C21H24ClN3O3/c1-13-11-18(19(28-3)12-17(13)22)24-21(27)14(2)23-15-6-8-16(9-7-15)25-10-4-5-20(25)26/h6-9,11-12,14,23H,4-5,10H2,1-3H3,(H,24,27)/t14-/m0/s1
InChIKeyPBWRBWWNWVJSNL-AWEZNQCLSA-N
MW401.89 g/mol
LogP4.22
Rot. Bonds6

About (2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(2-oxopyrrolidin-1-yl)anilino]propanamide

(2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(2-oxopyrrolidin-1-yl)anilino]propanamide (PubChem CID 25341128) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is (2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(2-oxopyrrolidin-1-yl)anilino]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(2-oxopyrrolidin-1-yl)anilino]propanamide
PubChem CID25341128
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name(2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(2-oxopyrrolidin-1-yl)anilino]propanamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)[C@H](C)Nc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C21H24ClN3O3/c1-13-11-18(19(28-3)12-17(13)22)24-21(27)14(2)23-15-6-8-16(9-7-15)25-10-4-5-20(25)26/h6-9,11-12,14,23H,4-5,10H2,1-3H3,(H,24,27)/t14-/m0/s1
InChIKeyPBWRBWWNWVJSNL-AWEZNQCLSA-N
XLogP4.22
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(2,5-dimethoxyphenyl)-2-[4-(2-oxopyrrolidin-1-yl)anilino]propanamide
CID 25354796
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate
CID 46659126
(2R)-N-(2,5-dimethylphenyl)-2-[4-(2-oxopyrrolidin-1-yl)anilino]propanamide
CID 25376489
(2R)-N-(2-methylphenyl)-2-[4-(2-oxopyrrolidin-1-yl)anilino]propanamide
CID 25328467
N-(4-methoxyphenyl)-2-[4-(2-oxopyrrolidin-1-yl)anilino]propanamide
CID 17494587
(2S)-N-(3-chlorophenyl)-2-[4-(2-oxopyrrolidin-1-yl)anilino]propanamide
CID 8967271
(2R)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(cyanomethyl)anilino]propanamide
CID 41022398
N-(2-fluorophenyl)-2-[4-(2-oxopyrrolidin-1-yl)anilino]propanamide
CID 17493498
(2R)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide
CID 25344260
(2R)-2-[4-(2-oxopyrrolidin-1-yl)anilino]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 8967599
4-[[(2R)-2-[4-(2-oxopyrrolidin-1-yl)anilino]propanoyl]amino]benzamide
CID 8967594
1-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea
CID 108992500

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(2-oxopyrrolidin-1-yl)anilino]propanamide?
The IUPAC name of (2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(2-oxopyrrolidin-1-yl)anilino]propanamide (CID 25341128) is (2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(2-oxopyrrolidin-1-yl)anilino]propanamide.
What is the SMILES notation for (2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(2-oxopyrrolidin-1-yl)anilino]propanamide?
The canonical SMILES for (2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(2-oxopyrrolidin-1-yl)anilino]propanamide is COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)Nc1ccc(N2CCCC2=O)cc1.
What is the InChIKey of (2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(2-oxopyrrolidin-1-yl)anilino]propanamide?
The InChIKey is PBWRBWWNWVJSNL-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-13-11-18(19(28-3)12-17(13)22)24-21(27)14(2)23-15-6-8-16(9-7-15)25-10-4-5-20(25)26/h6-9,11-12,14,23H,4-5,10H2,1-3H3,(H,24,27)/t14-/m0/s1.
What are the key properties of (2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(2-oxopyrrolidin-1-yl)anilino]propanamide?
(2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(2-oxopyrrolidin-1-yl)anilino]propanamide has a molecular weight of 401.89 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(2-oxopyrrolidin-1-yl)anilino]propanamide is sourced from PubChem (CID 25341128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).