N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,3-dimethylbutanamide

C20H33N3O — CID 7496200

IUPACN-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,3-dimethylbutanamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)CC(C)(C)C)N2CCCC2)cc1
InChIInChI=1S/C20H33N3O/c1-20(2,3)14-19(24)21-15-18(23-12-6-7-13-23)16-8-10-17(11-9-16)22(4)5/h8-11,18H,6-7,12-15H2,1-5H3,(H,21,24)/t18-/m1/s1
InChIKeyHKKRIQBFZMQEQO-GOSISDBHSA-N
MW331.50 g/mol
LogP3.44
Rot. Bonds6

About N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,3-dimethylbutanamide

N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,3-dimethylbutanamide (PubChem CID 7496200) has the molecular formula C20H33N3O and a molecular weight of 331.50 g/mol. Its IUPAC name is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,3-dimethylbutanamide
PubChem CID7496200
Molecular FormulaC20H33N3O
Molecular Weight331.50 g/mol
Exact Mass331.26
IUPAC NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,3-dimethylbutanamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)CC(C)(C)C)N2CCCC2)cc1
InChIInChI=1S/C20H33N3O/c1-20(2,3)14-19(24)21-15-18(23-12-6-7-13-23)16-8-10-17(11-9-16)22(4)5/h8-11,18H,6-7,12-15H2,1-5H3,(H,21,24)/t18-/m1/s1
InChIKeyHKKRIQBFZMQEQO-GOSISDBHSA-N
XLogP3.44
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methoxyacetamide
CID 7496422
2-(4-chlorophenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]acetamide
CID 7496263
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-pyrrolidin-1-ylethyl]cyclohexanecarboxamide
CID 43956108
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-(4-methylphenoxy)acetamide
CID 43956116
N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-(3-methylbutyl)oxamide
CID 7639439
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-(2-methoxyphenoxy)acetamide
CID 7496561
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,2-dimethylpropanamide
CID 43956751
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2,6-difluorobenzamide
CID 7496297
N'-tert-butyl-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 7645376
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-fluorobenzamide
CID 7496319

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,3-dimethylbutanamide (CID 7496200) is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,3-dimethylbutanamide is CN(C)c1ccc([C@@H](CNC(=O)CC(C)(C)C)N2CCCC2)cc1.
What is the InChIKey of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,3-dimethylbutanamide?
The InChIKey is HKKRIQBFZMQEQO-GOSISDBHSA-N. The full InChI is InChI=1S/C20H33N3O/c1-20(2,3)14-19(24)21-15-18(23-12-6-7-13-23)16-8-10-17(11-9-16)22(4)5/h8-11,18H,6-7,12-15H2,1-5H3,(H,21,24)/t18-/m1/s1.
What are the key properties of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,3-dimethylbutanamide?
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,3-dimethylbutanamide has a molecular weight of 331.50 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 7496200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).