N-[4-[N-[(cyclopropylamino)methyl]anilino]phenyl]-5-oxo-1-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide

C30H34N4O2 — CID 150539654

IUPACN-[4-[N-[(cyclopropylamino)methyl]anilino]phenyl]-5-oxo-1-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide
SMILESCC(C)c1ccccc1N1CC(C(=O)Nc2ccc(N(CNC3CC3)c3ccccc3)cc2)CC1=O
InChIInChI=1S/C30H34N4O2/c1-21(2)27-10-6-7-11-28(27)33-19-22(18-29(33)35)30(36)32-24-14-16-26(17-15-24)34(20-31-23-12-13-23)25-8-4-3-5-9-25/h3-11,14-17,21-23,31H,12-13,18-20H2,1-2H3,(H,32,36)
InChIKeyIFPHUXNQYDKCOX-UHFFFAOYSA-N
MW482.63 g/mol
LogP5.65
Rot. Bonds9

About N-[4-[N-[(cyclopropylamino)methyl]anilino]phenyl]-5-oxo-1-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide

N-[4-[N-[(cyclopropylamino)methyl]anilino]phenyl]-5-oxo-1-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide (PubChem CID 150539654) has the molecular formula C30H34N4O2 and a molecular weight of 482.63 g/mol. Its IUPAC name is N-[4-[N-[(cyclopropylamino)methyl]anilino]phenyl]-5-oxo-1-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[N-[(cyclopropylamino)methyl]anilino]phenyl]-5-oxo-1-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide
PubChem CID150539654
Molecular FormulaC30H34N4O2
Molecular Weight482.63 g/mol
Exact Mass482.27
IUPAC NameN-[4-[N-[(cyclopropylamino)methyl]anilino]phenyl]-5-oxo-1-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide
SMILESCC(C)c1ccccc1N1CC(C(=O)Nc2ccc(N(CNC3CC3)c3ccccc3)cc2)CC1=O
InChIInChI=1S/C30H34N4O2/c1-21(2)27-10-6-7-11-28(27)33-19-22(18-29(33)35)30(36)32-24-14-16-26(17-15-24)34(20-31-23-12-13-23)25-8-4-3-5-9-25/h3-11,14-17,21-23,31H,12-13,18-20H2,1-2H3,(H,32,36)
InChIKeyIFPHUXNQYDKCOX-UHFFFAOYSA-N
XLogP5.65
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.63
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[4-(N-methylanilino)phenyl]-5-oxo-1-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 10194740
N-[4-(diethylamino)phenyl]-5-oxo-1-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 113186644
5-oxo-1-(2-propan-2-ylphenyl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113186635
(3R)-1-[2-[(2S)-butan-2-yl]phenyl]-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7947509
N-[4-(dimethylamino)phenyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 3109767
(3R)-N-(1,3-benzodioxol-5-yl)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 2458183
1-(2-ethylphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 51148262
(3S)-1-[2-[(2R)-butan-2-yl]phenyl]-N-cyclopropyl-5-oxopyrrolidine-3-carboxamide
CID 27536786
(3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxo-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 7922406
N-(3-chloro-2-methylphenyl)-5-oxo-1-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 113186614
5-oxo-N-(3-phenylpropyl)-1-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 113186572
methyl 2-[[5-oxo-1-(2-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 113186640

Frequently Asked Questions

What is the IUPAC name of N-[4-[N-[(cyclopropylamino)methyl]anilino]phenyl]-5-oxo-1-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[4-[N-[(cyclopropylamino)methyl]anilino]phenyl]-5-oxo-1-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide (CID 150539654) is N-[4-[N-[(cyclopropylamino)methyl]anilino]phenyl]-5-oxo-1-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[4-[N-[(cyclopropylamino)methyl]anilino]phenyl]-5-oxo-1-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[4-[N-[(cyclopropylamino)methyl]anilino]phenyl]-5-oxo-1-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide is CC(C)c1ccccc1N1CC(C(=O)Nc2ccc(N(CNC3CC3)c3ccccc3)cc2)CC1=O.
What is the InChIKey of N-[4-[N-[(cyclopropylamino)methyl]anilino]phenyl]-5-oxo-1-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is IFPHUXNQYDKCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O2/c1-21(2)27-10-6-7-11-28(27)33-19-22(18-29(33)35)30(36)32-24-14-16-26(17-15-24)34(20-31-23-12-13-23)25-8-4-3-5-9-25/h3-11,14-17,21-23,31H,12-13,18-20H2,1-2H3,(H,32,36).
What are the key properties of N-[4-[N-[(cyclopropylamino)methyl]anilino]phenyl]-5-oxo-1-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide?
N-[4-[N-[(cyclopropylamino)methyl]anilino]phenyl]-5-oxo-1-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 482.63 g/mol, XLogP of 5.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[N-[(cyclopropylamino)methyl]anilino]phenyl]-5-oxo-1-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 150539654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).