N-[[4-[2,5-dimethyl-4-(4-methylpiperidin-1-yl)anilino]-3-methylphenyl]methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide

C28H38N4O2 — CID 168753035

IUPACN-[[4-[2,5-dimethyl-4-(4-methylpiperidin-1-yl)anilino]-3-methylphenyl]methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCc1cc(CNC(=O)C2CC(=O)N(C)C2)ccc1Nc1cc(C)c(N2CCC(C)CC2)cc1C
InChIInChI=1S/C28H38N4O2/c1-18-8-10-32(11-9-18)26-14-20(3)25(13-21(26)4)30-24-7-6-22(12-19(24)2)16-29-28(34)23-15-27(33)31(5)17-23/h6-7,12-14,18,23,30H,8-11,15-17H2,1-5H3,(H,29,34)
InChIKeyZSSQUVPHDPBBCT-UHFFFAOYSA-N
MW462.64 g/mol
LogP4.69
Rot. Bonds6

About N-[[4-[2,5-dimethyl-4-(4-methylpiperidin-1-yl)anilino]-3-methylphenyl]methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide

N-[[4-[2,5-dimethyl-4-(4-methylpiperidin-1-yl)anilino]-3-methylphenyl]methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 168753035) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is N-[[4-[2,5-dimethyl-4-(4-methylpiperidin-1-yl)anilino]-3-methylphenyl]methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-[2,5-dimethyl-4-(4-methylpiperidin-1-yl)anilino]-3-methylphenyl]methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID168753035
Molecular FormulaC28H38N4O2
Molecular Weight462.64 g/mol
Exact Mass462.30
IUPAC NameN-[[4-[2,5-dimethyl-4-(4-methylpiperidin-1-yl)anilino]-3-methylphenyl]methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCc1cc(CNC(=O)C2CC(=O)N(C)C2)ccc1Nc1cc(C)c(N2CCC(C)CC2)cc1C
InChIInChI=1S/C28H38N4O2/c1-18-8-10-32(11-9-18)26-14-20(3)25(13-21(26)4)30-24-7-6-22(12-19(24)2)16-29-28(34)23-15-27(33)31(5)17-23/h6-7,12-14,18,23,30H,8-11,15-17H2,1-5H3,(H,29,34)
InChIKeyZSSQUVPHDPBBCT-UHFFFAOYSA-N
XLogP4.69
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[2-methyl-4-(4-methylpiperidin-1-yl)anilino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 170180044
(3R)-1-methyl-5-oxo-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]pyrrolidine-3-carboxamide
CID 97311922
(3S)-N-(3H-benzimidazol-5-ylmethyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 126431332
N-[[4-[2-fluoro-6-methyl-4-(4-methylpiperidin-1-yl)anilino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 166062487
N-ethyl-1-methyl-N-[[4-(4-methyl-2-pyrrolidin-1-ylanilino)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 168752955
(3R)-N-[[6-(diethylamino)-3-pyridinyl]methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 94171902
N-[(3-chloro-4-methylsulfonylphenyl)methyl]-1-methyl-2-oxopiperidine-4-carboxamide
CID 136536148
2-[3-methyl-4-(4-methylpiperidin-1-yl)phenyl]ethanol
CID 82290403
(3S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 95135842
(3R)-N-[2-(3-bromo-4-fluorophenyl)ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 94631257
(3R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-N-[(3,4-dimethylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 95098495
(3S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-N-[(3,4-dimethylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 95098496

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2,5-dimethyl-4-(4-methylpiperidin-1-yl)anilino]-3-methylphenyl]methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[[4-[2,5-dimethyl-4-(4-methylpiperidin-1-yl)anilino]-3-methylphenyl]methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide (CID 168753035) is N-[[4-[2,5-dimethyl-4-(4-methylpiperidin-1-yl)anilino]-3-methylphenyl]methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[[4-[2,5-dimethyl-4-(4-methylpiperidin-1-yl)anilino]-3-methylphenyl]methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[[4-[2,5-dimethyl-4-(4-methylpiperidin-1-yl)anilino]-3-methylphenyl]methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide is Cc1cc(CNC(=O)C2CC(=O)N(C)C2)ccc1Nc1cc(C)c(N2CCC(C)CC2)cc1C.
What is the InChIKey of N-[[4-[2,5-dimethyl-4-(4-methylpiperidin-1-yl)anilino]-3-methylphenyl]methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is ZSSQUVPHDPBBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O2/c1-18-8-10-32(11-9-18)26-14-20(3)25(13-21(26)4)30-24-7-6-22(12-19(24)2)16-29-28(34)23-15-27(33)31(5)17-23/h6-7,12-14,18,23,30H,8-11,15-17H2,1-5H3,(H,29,34).
What are the key properties of N-[[4-[2,5-dimethyl-4-(4-methylpiperidin-1-yl)anilino]-3-methylphenyl]methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide?
N-[[4-[2,5-dimethyl-4-(4-methylpiperidin-1-yl)anilino]-3-methylphenyl]methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 462.64 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2,5-dimethyl-4-(4-methylpiperidin-1-yl)anilino]-3-methylphenyl]methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 168753035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).