4-(2,4-dimethoxybenzoyl)-N-prop-2-ynylpiperazine-1-carboxamide

C17H21N3O4 — CID 51089081

IUPAC4-(2,4-dimethoxybenzoyl)-N-prop-2-ynylpiperazine-1-carboxamide
SMILESC#CCNC(=O)N1CCN(C(=O)c2ccc(OC)cc2OC)CC1
InChIInChI=1S/C17H21N3O4/c1-4-7-18-17(22)20-10-8-19(9-11-20)16(21)14-6-5-13(23-2)12-15(14)24-3/h1,5-6,12H,7-11H2,2-3H3,(H,18,22)
InChIKeyWXFSHBUQPHVVPB-UHFFFAOYSA-N
MW331.37 g/mol
LogP0.80
Rot. Bonds4

About 4-(2,4-dimethoxybenzoyl)-N-prop-2-ynylpiperazine-1-carboxamide

4-(2,4-dimethoxybenzoyl)-N-prop-2-ynylpiperazine-1-carboxamide (PubChem CID 51089081) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 4-(2,4-dimethoxybenzoyl)-N-prop-2-ynylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2,4-dimethoxybenzoyl)-N-prop-2-ynylpiperazine-1-carboxamide
PubChem CID51089081
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name4-(2,4-dimethoxybenzoyl)-N-prop-2-ynylpiperazine-1-carboxamide
SMILESC#CCNC(=O)N1CCN(C(=O)c2ccc(OC)cc2OC)CC1
InChIInChI=1S/C17H21N3O4/c1-4-7-18-17(22)20-10-8-19(9-11-20)16(21)14-6-5-13(23-2)12-15(14)24-3/h1,5-6,12H,7-11H2,2-3H3,(H,18,22)
InChIKeyWXFSHBUQPHVVPB-UHFFFAOYSA-N
XLogP0.80
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2,4-dimethoxybenzoyl)-N-(2,2-dimethylpropyl)piperazine-1-carboxamide
CID 110812395
(4-chloropiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone
CID 55183156
[4-(2-aminobenzoyl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 119944903
4-(2,4-dimethoxybenzoyl)-N-[3-(N-methylanilino)propyl]piperazine-1-carboxamide
CID 55911236
ethyl 4-(2,4-dimethoxybenzoyl)-1,4-diazepane-1-carboxylate
CID 110808976
(2S)-1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-methylbutan-1-one
CID 94636730
(2R)-2-amino-1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]propan-1-one
CID 119300869
(2,4-dimethoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119544370
4-(2,5-dimethoxybenzoyl)-N-propyl-1,4-diazepane-1-carboxamide
CID 110813383
(4-bromopiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone
CID 80661673
cyclohexyl-[4-(2,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807026
4-(2,4-dimethoxybenzoyl)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazine-1-carboxamide
CID 55911137

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxybenzoyl)-N-prop-2-ynylpiperazine-1-carboxamide?
The IUPAC name of 4-(2,4-dimethoxybenzoyl)-N-prop-2-ynylpiperazine-1-carboxamide (CID 51089081) is 4-(2,4-dimethoxybenzoyl)-N-prop-2-ynylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(2,4-dimethoxybenzoyl)-N-prop-2-ynylpiperazine-1-carboxamide?
The canonical SMILES for 4-(2,4-dimethoxybenzoyl)-N-prop-2-ynylpiperazine-1-carboxamide is C#CCNC(=O)N1CCN(C(=O)c2ccc(OC)cc2OC)CC1.
What is the InChIKey of 4-(2,4-dimethoxybenzoyl)-N-prop-2-ynylpiperazine-1-carboxamide?
The InChIKey is WXFSHBUQPHVVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-4-7-18-17(22)20-10-8-19(9-11-20)16(21)14-6-5-13(23-2)12-15(14)24-3/h1,5-6,12H,7-11H2,2-3H3,(H,18,22).
What are the key properties of 4-(2,4-dimethoxybenzoyl)-N-prop-2-ynylpiperazine-1-carboxamide?
4-(2,4-dimethoxybenzoyl)-N-prop-2-ynylpiperazine-1-carboxamide has a molecular weight of 331.37 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxybenzoyl)-N-prop-2-ynylpiperazine-1-carboxamide is sourced from PubChem (CID 51089081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).