(2S)-2-[3-(aminomethyl)anilino]-N-[4-(2,2-dimethyl-5-oxopyrrolidin-1-yl)phenyl]-2-phenylacetamide

C27H30N4O2 — CID 69337184

IUPAC(2S)-2-[3-(aminomethyl)anilino]-N-[4-(2,2-dimethyl-5-oxopyrrolidin-1-yl)phenyl]-2-phenylacetamide
SMILESCC1(C)CCC(=O)N1c1ccc(NC(=O)[C@@H](Nc2cccc(CN)c2)c2ccccc2)cc1
InChIInChI=1S/C27H30N4O2/c1-27(2)16-15-24(32)31(27)23-13-11-21(12-14-23)30-26(33)25(20-8-4-3-5-9-20)29-22-10-6-7-19(17-22)18-28/h3-14,17,25,29H,15-16,18,28H2,1-2H3,(H,30,33)/t25-/m0/s1
InChIKeyGQKQUICCDAJHAC-VWLOTQADSA-N
MW442.56 g/mol
LogP4.84
Rot. Bonds7

About (2S)-2-[3-(aminomethyl)anilino]-N-[4-(2,2-dimethyl-5-oxopyrrolidin-1-yl)phenyl]-2-phenylacetamide

(2S)-2-[3-(aminomethyl)anilino]-N-[4-(2,2-dimethyl-5-oxopyrrolidin-1-yl)phenyl]-2-phenylacetamide (PubChem CID 69337184) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is (2S)-2-[3-(aminomethyl)anilino]-N-[4-(2,2-dimethyl-5-oxopyrrolidin-1-yl)phenyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[3-(aminomethyl)anilino]-N-[4-(2,2-dimethyl-5-oxopyrrolidin-1-yl)phenyl]-2-phenylacetamide
PubChem CID69337184
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name(2S)-2-[3-(aminomethyl)anilino]-N-[4-(2,2-dimethyl-5-oxopyrrolidin-1-yl)phenyl]-2-phenylacetamide
SMILESCC1(C)CCC(=O)N1c1ccc(NC(=O)[C@@H](Nc2cccc(CN)c2)c2ccccc2)cc1
InChIInChI=1S/C27H30N4O2/c1-27(2)16-15-24(32)31(27)23-13-11-21(12-14-23)30-26(33)25(20-8-4-3-5-9-20)29-22-10-6-7-19(17-22)18-28/h3-14,17,25,29H,15-16,18,28H2,1-2H3,(H,30,33)/t25-/m0/s1
InChIKeyGQKQUICCDAJHAC-VWLOTQADSA-N
XLogP4.84
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(aminomethyl)anilino]-N-[4-ethyl-3-(2-oxopyrrolidin-1-yl)phenyl]-2-phenylacetamide
CID 69337781
(2S)-2-[3-(aminomethyl)anilino]-N-[4-(2-oxopiperidin-1-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide
CID 124637563
2-[3-(aminomethyl)anilino]-N-methyl-N-[4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide
CID 69337429
N-[3-(aminomethyl)phenyl]-2-(4-hydroxy-4-methylpiperidin-1-yl)propanamide
CID 81095450
N-[3-(aminomethyl)phenyl]-2-(3,4-dihydroxypyrrolidin-1-yl)propanamide
CID 106668137
2-[3-(aminomethyl)phenoxy]-N-[4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide
CID 69337127
N-[3-(aminomethyl)phenyl]-2-methylpropanamide
CID 16773966
2-[3-(aminomethyl)anilino]-N-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-(3-fluorophenyl)acetamide
CID 69337278
2-amino-N-[3-(aminomethyl)phenyl]propanamide
CID 62070130
2-[3-(aminomethyl)anilino]propanoic acid
CID 174745837
N-[3-(aminomethyl)phenyl]-2-(4-hydroxypiperidin-1-yl)propanamide
CID 16782680
N-(3-methoxyphenyl)-2-[4-[(2-oxopyrrolidin-1-yl)methyl]anilino]-2-phenylacetamide
CID 87033167

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(aminomethyl)anilino]-N-[4-(2,2-dimethyl-5-oxopyrrolidin-1-yl)phenyl]-2-phenylacetamide?
The IUPAC name of (2S)-2-[3-(aminomethyl)anilino]-N-[4-(2,2-dimethyl-5-oxopyrrolidin-1-yl)phenyl]-2-phenylacetamide (CID 69337184) is (2S)-2-[3-(aminomethyl)anilino]-N-[4-(2,2-dimethyl-5-oxopyrrolidin-1-yl)phenyl]-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[3-(aminomethyl)anilino]-N-[4-(2,2-dimethyl-5-oxopyrrolidin-1-yl)phenyl]-2-phenylacetamide?
The canonical SMILES for (2S)-2-[3-(aminomethyl)anilino]-N-[4-(2,2-dimethyl-5-oxopyrrolidin-1-yl)phenyl]-2-phenylacetamide is CC1(C)CCC(=O)N1c1ccc(NC(=O)[C@@H](Nc2cccc(CN)c2)c2ccccc2)cc1.
What is the InChIKey of (2S)-2-[3-(aminomethyl)anilino]-N-[4-(2,2-dimethyl-5-oxopyrrolidin-1-yl)phenyl]-2-phenylacetamide?
The InChIKey is GQKQUICCDAJHAC-VWLOTQADSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-27(2)16-15-24(32)31(27)23-13-11-21(12-14-23)30-26(33)25(20-8-4-3-5-9-20)29-22-10-6-7-19(17-22)18-28/h3-14,17,25,29H,15-16,18,28H2,1-2H3,(H,30,33)/t25-/m0/s1.
What are the key properties of (2S)-2-[3-(aminomethyl)anilino]-N-[4-(2,2-dimethyl-5-oxopyrrolidin-1-yl)phenyl]-2-phenylacetamide?
(2S)-2-[3-(aminomethyl)anilino]-N-[4-(2,2-dimethyl-5-oxopyrrolidin-1-yl)phenyl]-2-phenylacetamide has a molecular weight of 442.56 g/mol, XLogP of 4.84, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(aminomethyl)anilino]-N-[4-(2,2-dimethyl-5-oxopyrrolidin-1-yl)phenyl]-2-phenylacetamide is sourced from PubChem (CID 69337184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).