(3S)-3-(2,2-dimethylpropyl)-N-[(4-methoxyphenyl)methyl]-N-methylpyrrolidine-1-carboxamide

C19H30N2O2 — CID 164956664

IUPAC(3S)-3-(2,2-dimethylpropyl)-N-[(4-methoxyphenyl)methyl]-N-methylpyrrolidine-1-carboxamide
SMILESCOc1ccc(CN(C)C(=O)N2CC[C@H](CC(C)(C)C)C2)cc1
InChIInChI=1S/C19H30N2O2/c1-19(2,3)12-16-10-11-21(14-16)18(22)20(4)13-15-6-8-17(23-5)9-7-15/h6-9,16H,10-14H2,1-5H3/t16-/m1/s1
InChIKeyRGJYXTTZSIJTBB-MRXNPFEDSA-N
MW318.46 g/mol
LogP4.01
Rot. Bonds4

About (3S)-3-(2,2-dimethylpropyl)-N-[(4-methoxyphenyl)methyl]-N-methylpyrrolidine-1-carboxamide

(3S)-3-(2,2-dimethylpropyl)-N-[(4-methoxyphenyl)methyl]-N-methylpyrrolidine-1-carboxamide (PubChem CID 164956664) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is (3S)-3-(2,2-dimethylpropyl)-N-[(4-methoxyphenyl)methyl]-N-methylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-(2,2-dimethylpropyl)-N-[(4-methoxyphenyl)methyl]-N-methylpyrrolidine-1-carboxamide
PubChem CID164956664
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name(3S)-3-(2,2-dimethylpropyl)-N-[(4-methoxyphenyl)methyl]-N-methylpyrrolidine-1-carboxamide
SMILESCOc1ccc(CN(C)C(=O)N2CC[C@H](CC(C)(C)C)C2)cc1
InChIInChI=1S/C19H30N2O2/c1-19(2,3)12-16-10-11-21(14-16)18(22)20(4)13-15-6-8-17(23-5)9-7-15/h6-9,16H,10-14H2,1-5H3/t16-/m1/s1
InChIKeyRGJYXTTZSIJTBB-MRXNPFEDSA-N
XLogP4.01
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-(2,2-dimethylpropyl)cyclobutyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 164979958
3-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxylic acid
CID 69258628
N-[(4-methoxyphenyl)methyl]-N,1-dimethylpiperidine-3-carboxamide
CID 132649734
4-[[(4-aminopiperidine-1-carbonyl)-methylamino]methyl]benzoic acid
CID 61402615
2-[1-[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl]pyrrolidin-3-yl]acetamide
CID 131963538
1-N-benzyl-3-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-N-methylpiperazine-1,3-dicarboxamide
CID 10389610
2-[1-[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl]azepan-4-yl]acetic acid
CID 120953592
2-[(4S)-1-[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl]azepan-4-yl]acetic acid
CID 129489255
1-(3,5-dimethoxybenzoyl)-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 55719859
3-amino-N-[(4-methoxyphenyl)methyl]-N,2,2-trimethylpropanamide;hydrochloride
CID 119680480
1-[benzyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63030695
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone;hydrochloride
CID 119483951

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,2-dimethylpropyl)-N-[(4-methoxyphenyl)methyl]-N-methylpyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-(2,2-dimethylpropyl)-N-[(4-methoxyphenyl)methyl]-N-methylpyrrolidine-1-carboxamide (CID 164956664) is (3S)-3-(2,2-dimethylpropyl)-N-[(4-methoxyphenyl)methyl]-N-methylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-(2,2-dimethylpropyl)-N-[(4-methoxyphenyl)methyl]-N-methylpyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-(2,2-dimethylpropyl)-N-[(4-methoxyphenyl)methyl]-N-methylpyrrolidine-1-carboxamide is COc1ccc(CN(C)C(=O)N2CC[C@H](CC(C)(C)C)C2)cc1.
What is the InChIKey of (3S)-3-(2,2-dimethylpropyl)-N-[(4-methoxyphenyl)methyl]-N-methylpyrrolidine-1-carboxamide?
The InChIKey is RGJYXTTZSIJTBB-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-19(2,3)12-16-10-11-21(14-16)18(22)20(4)13-15-6-8-17(23-5)9-7-15/h6-9,16H,10-14H2,1-5H3/t16-/m1/s1.
What are the key properties of (3S)-3-(2,2-dimethylpropyl)-N-[(4-methoxyphenyl)methyl]-N-methylpyrrolidine-1-carboxamide?
(3S)-3-(2,2-dimethylpropyl)-N-[(4-methoxyphenyl)methyl]-N-methylpyrrolidine-1-carboxamide has a molecular weight of 318.46 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,2-dimethylpropyl)-N-[(4-methoxyphenyl)methyl]-N-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 164956664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).