N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide

C23H31N3O3 — CID 113107031

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide
SMILESCOc1ccc(CCNC(=O)N2CCN(Cc3ccc(C)cc3)CC2)cc1OC
InChIInChI=1S/C23H31N3O3/c1-18-4-6-20(7-5-18)17-25-12-14-26(15-13-25)23(27)24-11-10-19-8-9-21(28-2)22(16-19)29-3/h4-9,16H,10-15,17H2,1-3H3,(H,24,27)
InChIKeyCKTUFRLTKALKDF-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.08
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide (PubChem CID 113107031) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide
PubChem CID113107031
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide
SMILESCOc1ccc(CCNC(=O)N2CCN(Cc3ccc(C)cc3)CC2)cc1OC
InChIInChI=1S/C23H31N3O3/c1-18-4-6-20(7-5-18)17-25-12-14-26(15-13-25)23(27)24-11-10-19-8-9-21(28-2)22(16-19)29-3/h4-9,16H,10-15,17H2,1-3H3,(H,24,27)
InChIKeyCKTUFRLTKALKDF-UHFFFAOYSA-N
XLogP3.08
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methylpropyl)piperazine-1-carboxamide
CID 113103978
4-[(4-methylphenyl)methyl]-N-(2-phenylethyl)piperazine-1-carboxamide
CID 113107023
4-[(3,4-dimethoxyphenyl)methyl]-N-(3-methylbutyl)piperazine-1-carboxamide
CID 113109976
4-(3,5-dichlorobenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carboxamide
CID 38884997
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43921213
N-(2-methoxy-5-methylphenyl)-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 6465919
4-(2-aminoethyl)-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 108891587
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 37112241
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 46650400
4-benzyl-N-[2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 108900940
[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 113074511
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(5-methyl-1,2-oxazol-3-yl)piperazine-1-carboxamide
CID 113109890

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide (CID 113107031) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide is COc1ccc(CCNC(=O)N2CCN(Cc3ccc(C)cc3)CC2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide?
The InChIKey is CKTUFRLTKALKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-18-4-6-20(7-5-18)17-25-12-14-26(15-13-25)23(27)24-11-10-19-8-9-21(28-2)22(16-19)29-3/h4-9,16H,10-15,17H2,1-3H3,(H,24,27).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide has a molecular weight of 397.52 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 113107031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).