(2S)-1-[[3-[(3,5-dimethylbenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide

C21H25N3O2 — CID 52507478

IUPAC(2S)-1-[[3-[(3,5-dimethylbenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1cc(C)cc(C(=O)Nc2cccc(CN3CCC[C@H]3C(N)=O)c2)c1
InChIInChI=1S/C21H25N3O2/c1-14-9-15(2)11-17(10-14)21(26)23-18-6-3-5-16(12-18)13-24-8-4-7-19(24)20(22)25/h3,5-6,9-12,19H,4,7-8,13H2,1-2H3,(H2,22,25)(H,23,26)/t19-/m0/s1
InChIKeyLJXAIEMYBSQIRL-IBGZPJMESA-N
MW351.45 g/mol
LogP3.01
Rot. Bonds5

About (2S)-1-[[3-[(3,5-dimethylbenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[[3-[(3,5-dimethylbenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 52507478) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (2S)-1-[[3-[(3,5-dimethylbenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[[3-[(3,5-dimethylbenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID52507478
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name(2S)-1-[[3-[(3,5-dimethylbenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1cc(C)cc(C(=O)Nc2cccc(CN3CCC[C@H]3C(N)=O)c2)c1
InChIInChI=1S/C21H25N3O2/c1-14-9-15(2)11-17(10-14)21(26)23-18-6-3-5-16(12-18)13-24-8-4-7-19(24)20(22)25/h3,5-6,9-12,19H,4,7-8,13H2,1-2H3,(H2,22,25)(H,23,26)/t19-/m0/s1
InChIKeyLJXAIEMYBSQIRL-IBGZPJMESA-N
XLogP3.01
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[3-[[3-(thiophene-2-carbonylamino)benzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55984987
1-[[3-[[4-(difluoromethylsulfanyl)benzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 60560118
(2S)-1-[[3-[(5-ethylfuran-2-carbonyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 52730298
1-[[3-[[2-(4-methylphenoxy)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55984992
1-[[3-(hexanoylamino)phenyl]methyl]pyrrolidine-2-carboxamide
CID 47068937
1-[[3-[(2,3,4-trimethoxybenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55985295
1-[[3-(pyrrolidine-2-carbonylamino)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 119856251
1-[[3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55985629
1-[[3-[(2-amino-2-methylpentanoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 119856274
N-[3-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-3-phenyl-1,2-oxazole-5-carboxamide
CID 60560386
N-[3-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-1-phenylpyrazole-3-carboxamide
CID 60560463
1-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 47068938

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[3-[(3,5-dimethylbenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[[3-[(3,5-dimethylbenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide (CID 52507478) is (2S)-1-[[3-[(3,5-dimethylbenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[[3-[(3,5-dimethylbenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[[3-[(3,5-dimethylbenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide is Cc1cc(C)cc(C(=O)Nc2cccc(CN3CCC[C@H]3C(N)=O)c2)c1.
What is the InChIKey of (2S)-1-[[3-[(3,5-dimethylbenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is LJXAIEMYBSQIRL-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25N3O2/c1-14-9-15(2)11-17(10-14)21(26)23-18-6-3-5-16(12-18)13-24-8-4-7-19(24)20(22)25/h3,5-6,9-12,19H,4,7-8,13H2,1-2H3,(H2,22,25)(H,23,26)/t19-/m0/s1.
What are the key properties of (2S)-1-[[3-[(3,5-dimethylbenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-[[3-[(3,5-dimethylbenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 351.45 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[3-[(3,5-dimethylbenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 52507478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).