4-[2-(3,4-dimethoxyphenyl)ethyl]-N-propan-2-ylpiperazine-1-carboxamide

C18H29N3O3 — CID 113074544

IUPAC4-[2-(3,4-dimethoxyphenyl)ethyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCOc1ccc(CCN2CCN(C(=O)NC(C)C)CC2)cc1OC
InChIInChI=1S/C18H29N3O3/c1-14(2)19-18(22)21-11-9-20(10-12-21)8-7-15-5-6-16(23-3)17(13-15)24-4/h5-6,13-14H,7-12H2,1-4H3,(H,19,22)
InChIKeyXHVFOQPBNKRONT-UHFFFAOYSA-N
MW335.45 g/mol
LogP1.98
Rot. Bonds6

About 4-[2-(3,4-dimethoxyphenyl)ethyl]-N-propan-2-ylpiperazine-1-carboxamide

4-[2-(3,4-dimethoxyphenyl)ethyl]-N-propan-2-ylpiperazine-1-carboxamide (PubChem CID 113074544) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is 4-[2-(3,4-dimethoxyphenyl)ethyl]-N-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(3,4-dimethoxyphenyl)ethyl]-N-propan-2-ylpiperazine-1-carboxamide
PubChem CID113074544
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name4-[2-(3,4-dimethoxyphenyl)ethyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCOc1ccc(CCN2CCN(C(=O)NC(C)C)CC2)cc1OC
InChIInChI=1S/C18H29N3O3/c1-14(2)19-18(22)21-11-9-20(10-12-21)8-7-15-5-6-16(23-3)17(13-15)24-4/h5-6,13-14H,7-12H2,1-4H3,(H,19,22)
InChIKeyXHVFOQPBNKRONT-UHFFFAOYSA-N
XLogP1.98
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(3,4-dimethoxyphenyl)acetyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 110812118
N-butan-2-yl-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide
CID 113104320
N-[(3,4-dimethoxyphenyl)methyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 38198135
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methylpropyl)piperazine-1-carboxamide
CID 113103978
[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 113074511
[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 113074518
3-(3,4-dimethoxyphenyl)-N-propan-2-ylpropanamide
CID 19220709
4-[(3,4-dimethoxyphenyl)methyl]-N-(3-methylbutyl)piperazine-1-carboxamide
CID 113109976
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 113107031
methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxylate
CID 141241691
[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 21275342
2-cyclopentyl-1-[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-2-hydroxy-2-phenylethanone
CID 134554332

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethyl]-N-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethyl]-N-propan-2-ylpiperazine-1-carboxamide (CID 113074544) is 4-[2-(3,4-dimethoxyphenyl)ethyl]-N-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(3,4-dimethoxyphenyl)ethyl]-N-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-(3,4-dimethoxyphenyl)ethyl]-N-propan-2-ylpiperazine-1-carboxamide is COc1ccc(CCN2CCN(C(=O)NC(C)C)CC2)cc1OC.
What is the InChIKey of 4-[2-(3,4-dimethoxyphenyl)ethyl]-N-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is XHVFOQPBNKRONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-14(2)19-18(22)21-11-9-20(10-12-21)8-7-15-5-6-16(23-3)17(13-15)24-4/h5-6,13-14H,7-12H2,1-4H3,(H,19,22).
What are the key properties of 4-[2-(3,4-dimethoxyphenyl)ethyl]-N-propan-2-ylpiperazine-1-carboxamide?
4-[2-(3,4-dimethoxyphenyl)ethyl]-N-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 335.45 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethoxyphenyl)ethyl]-N-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 113074544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).