4-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide

C28H39N5O3 — CID 41142998

IUPAC4-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide
SMILESCOc1ccc([C@H](CNC(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)N2CCCC2)cc1
InChIInChI=1S/C28H39N5O3/c1-21-7-6-8-22(2)27(21)30-26(34)20-31-15-17-33(18-16-31)28(35)29-19-25(32-13-4-5-14-32)23-9-11-24(36-3)12-10-23/h6-12,25H,4-5,13-20H2,1-3H3,(H,29,35)(H,30,34)/t25-/m0/s1
InChIKeyJLWCKBFGBQURRB-VWLOTQADSA-N
MW493.65 g/mol
LogP3.41
Rot. Bonds8

About 4-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide

4-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide (PubChem CID 41142998) has the molecular formula C28H39N5O3 and a molecular weight of 493.65 g/mol. Its IUPAC name is 4-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide
PubChem CID41142998
Molecular FormulaC28H39N5O3
Molecular Weight493.65 g/mol
Exact Mass493.31
IUPAC Name4-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide
SMILESCOc1ccc([C@H](CNC(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)N2CCCC2)cc1
InChIInChI=1S/C28H39N5O3/c1-21-7-6-8-22(2)27(21)30-26(34)20-31-15-17-33(18-16-31)28(35)29-19-25(32-13-4-5-14-32)23-9-11-24(36-3)12-10-23/h6-12,25H,4-5,13-20H2,1-3H3,(H,29,35)(H,30,34)/t25-/m0/s1
InChIKeyJLWCKBFGBQURRB-VWLOTQADSA-N
XLogP3.41
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-benzylpiperazin-1-yl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 43061248
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]azocane-1-carboxamide
CID 112806953
N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2,3-dimethylbenzamide
CID 35047300
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 47101154
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methylphenoxy)acetamide
CID 18111378
N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(2-methylphenoxy)propanamide
CID 51731084
N-[3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-oxopropyl]-2-methylbenzamide
CID 24544210
4-N-(2-hydroxyphenyl)-1-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperidine-1,4-dicarboxamide
CID 17486442
4-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide
CID 31373868
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 51161543
2-(4-methoxyphenoxy)-N-[2-(4-methylphenyl)-2-piperidin-1-ylethyl]acetamide
CID 17013722
2-[4-[2-(2,4-dimethoxyphenyl)acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 9021753

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide (CID 41142998) is 4-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide is COc1ccc([C@H](CNC(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)N2CCCC2)cc1.
What is the InChIKey of 4-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide?
The InChIKey is JLWCKBFGBQURRB-VWLOTQADSA-N. The full InChI is InChI=1S/C28H39N5O3/c1-21-7-6-8-22(2)27(21)30-26(34)20-31-15-17-33(18-16-31)28(35)29-19-25(32-13-4-5-14-32)23-9-11-24(36-3)12-10-23/h6-12,25H,4-5,13-20H2,1-3H3,(H,29,35)(H,30,34)/t25-/m0/s1.
What are the key properties of 4-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide?
4-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide has a molecular weight of 493.65 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide is sourced from PubChem (CID 41142998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).