N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-(3-methylbutyl)oxamide

C21H34N4O2 — CID 7639439

IUPACN'-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-(3-methylbutyl)oxamide
SMILESCC(C)CCNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCCC1
InChIInChI=1S/C21H34N4O2/c1-16(2)11-12-22-20(26)21(27)23-15-19(25-13-5-6-14-25)17-7-9-18(10-8-17)24(3)4/h7-10,16,19H,5-6,11-15H2,1-4H3,(H,22,26)(H,23,27)/t19-/m0/s1
InChIKeyDJYBHGPNJVCHPM-IBGZPJMESA-N
MW374.53 g/mol
LogP2.17
Rot. Bonds8

About N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-(3-methylbutyl)oxamide

N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-(3-methylbutyl)oxamide (PubChem CID 7639439) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-(3-methylbutyl)oxamide.

Molecular Properties

Compound NameN'-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-(3-methylbutyl)oxamide
PubChem CID7639439
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC NameN'-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-(3-methylbutyl)oxamide
SMILESCC(C)CCNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCCC1
InChIInChI=1S/C21H34N4O2/c1-16(2)11-12-22-20(26)21(27)23-15-19(25-13-5-6-14-25)17-7-9-18(10-8-17)24(3)4/h7-10,16,19H,5-6,11-15H2,1-4H3,(H,22,26)(H,23,27)/t19-/m0/s1
InChIKeyDJYBHGPNJVCHPM-IBGZPJMESA-N
XLogP2.17
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-(2-phenylethyl)oxamide
CID 18583589
N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-(3-phenylpropyl)oxamide
CID 7639481
N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-N-(2-methylpropyl)oxamide
CID 7645033
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-propan-2-yloxamide
CID 18583688
N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-N-(2-hydroxyethyl)oxamide
CID 7644905
ethyl N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]carbamate
CID 43956135
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]cyclopentanecarboxamide
CID 7496289
N'-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N-ethyloxamide
CID 18583687
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(2,3-dimethylphenyl)oxamide
CID 18583606
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-methoxyphenyl)oxamide
CID 18583594
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-methoxyphenyl)oxamide
CID 7192257
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(2,4-dimethylphenyl)oxamide
CID 18583611

Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-(3-methylbutyl)oxamide?
The IUPAC name of N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-(3-methylbutyl)oxamide (CID 7639439) is N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-(3-methylbutyl)oxamide.
What is the SMILES notation for N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-(3-methylbutyl)oxamide?
The canonical SMILES for N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-(3-methylbutyl)oxamide is CC(C)CCNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCCC1.
What is the InChIKey of N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-(3-methylbutyl)oxamide?
The InChIKey is DJYBHGPNJVCHPM-IBGZPJMESA-N. The full InChI is InChI=1S/C21H34N4O2/c1-16(2)11-12-22-20(26)21(27)23-15-19(25-13-5-6-14-25)17-7-9-18(10-8-17)24(3)4/h7-10,16,19H,5-6,11-15H2,1-4H3,(H,22,26)(H,23,27)/t19-/m0/s1.
What are the key properties of N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-(3-methylbutyl)oxamide?
N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-(3-methylbutyl)oxamide has a molecular weight of 374.53 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-(3-methylbutyl)oxamide is sourced from PubChem (CID 7639439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).