N-(2-aminoethyl)-1-[1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]piperidine-3-carboxamide

C21H30N4O3 — CID 119481119

IUPACN-(2-aminoethyl)-1-[1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]piperidine-3-carboxamide
SMILESCc1cc(C)cc(N2CCC(C(=O)N3CCCC(C(=O)NCCN)C3)C2=O)c1
InChIInChI=1S/C21H30N4O3/c1-14-10-15(2)12-17(11-14)25-9-5-18(21(25)28)20(27)24-8-3-4-16(13-24)19(26)23-7-6-22/h10-12,16,18H,3-9,13,22H2,1-2H3,(H,23,26)
InChIKeyDPMRGMCNGFNYAG-UHFFFAOYSA-N
MW386.50 g/mol
LogP0.97
Rot. Bonds5

About N-(2-aminoethyl)-1-[1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]piperidine-3-carboxamide

N-(2-aminoethyl)-1-[1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]piperidine-3-carboxamide (PubChem CID 119481119) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-[1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-[1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]piperidine-3-carboxamide
PubChem CID119481119
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC NameN-(2-aminoethyl)-1-[1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]piperidine-3-carboxamide
SMILESCc1cc(C)cc(N2CCC(C(=O)N3CCCC(C(=O)NCCN)C3)C2=O)c1
InChIInChI=1S/C21H30N4O3/c1-14-10-15(2)12-17(11-14)25-9-5-18(21(25)28)20(27)24-8-3-4-16(13-24)19(26)23-7-6-22/h10-12,16,18H,3-9,13,22H2,1-2H3,(H,23,26)
InChIKeyDPMRGMCNGFNYAG-UHFFFAOYSA-N
XLogP0.97
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one
CID 124695127
N-[2-(dimethylamino)ethyl]-1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 46744155
(3R)-1-(3,5-dimethylphenyl)-2-oxo-N-piperidin-1-ylpyrrolidine-3-carboxamide
CID 99602181
N-(2-aminoethyl)-1-(cyclopent-3-ene-1-carbonyl)piperidine-3-carboxamide
CID 64766671
3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one;hydrochloride
CID 119633147
N-(2-aminoethyl)-1-(2,4-dimethylbenzoyl)piperidine-3-carboxamide
CID 119480898
N-(2-aminoethyl)-1-(2,2-dimethylcyclopentanecarbonyl)piperidine-3-carboxamide
CID 107180717
N-(2-amino-2-methylpropyl)-1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 119628688
N-(2-aminoethyl)-1-(6-methyl-3,4-dihydro-2H-chromene-2-carbonyl)piperidine-3-carboxamide
CID 154577921
N-(2-aminoethyl)-1-[1-(2-methylpropylcarbamoyl)piperidine-3-carbonyl]piperidine-3-carboxamide
CID 119480787
N-(2-aminoethyl)-1-(3-chloro-4-methylbenzoyl)piperidine-3-carboxamide
CID 119480976
N-(2-aminoethyl)-1-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)piperidine-3-carboxamide;hydrochloride
CID 119481836

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-[1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]piperidine-3-carboxamide?
The IUPAC name of N-(2-aminoethyl)-1-[1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]piperidine-3-carboxamide (CID 119481119) is N-(2-aminoethyl)-1-[1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]piperidine-3-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-1-[1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]piperidine-3-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-1-[1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]piperidine-3-carboxamide is Cc1cc(C)cc(N2CCC(C(=O)N3CCCC(C(=O)NCCN)C3)C2=O)c1.
What is the InChIKey of N-(2-aminoethyl)-1-[1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]piperidine-3-carboxamide?
The InChIKey is DPMRGMCNGFNYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-14-10-15(2)12-17(11-14)25-9-5-18(21(25)28)20(27)24-8-3-4-16(13-24)19(26)23-7-6-22/h10-12,16,18H,3-9,13,22H2,1-2H3,(H,23,26).
What are the key properties of N-(2-aminoethyl)-1-[1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]piperidine-3-carboxamide?
N-(2-aminoethyl)-1-[1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]piperidine-3-carboxamide has a molecular weight of 386.50 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-[1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]piperidine-3-carboxamide is sourced from PubChem (CID 119481119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).