4-[3-[(2,3-dimethoxyphenyl)carbamoylamino]prop-1-ynyl]benzamide

C19H19N3O4 — CID 90553408

IUPAC4-[3-[(2,3-dimethoxyphenyl)carbamoylamino]prop-1-ynyl]benzamide
SMILESCOc1cccc(NC(=O)NCC#Cc2ccc(C(N)=O)cc2)c1OC
InChIInChI=1S/C19H19N3O4/c1-25-16-7-3-6-15(17(16)26-2)22-19(24)21-12-4-5-13-8-10-14(11-9-13)18(20)23/h3,6-11H,12H2,1-2H3,(H2,20,23)(H2,21,22,24)
InChIKeyZLVZQNLXWUEEEY-UHFFFAOYSA-N
MW353.38 g/mol
LogP1.98
Rot. Bonds5

About 4-[3-[(2,3-dimethoxyphenyl)carbamoylamino]prop-1-ynyl]benzamide

4-[3-[(2,3-dimethoxyphenyl)carbamoylamino]prop-1-ynyl]benzamide (PubChem CID 90553408) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 4-[3-[(2,3-dimethoxyphenyl)carbamoylamino]prop-1-ynyl]benzamide.

Molecular Properties

Compound Name4-[3-[(2,3-dimethoxyphenyl)carbamoylamino]prop-1-ynyl]benzamide
PubChem CID90553408
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name4-[3-[(2,3-dimethoxyphenyl)carbamoylamino]prop-1-ynyl]benzamide
SMILESCOc1cccc(NC(=O)NCC#Cc2ccc(C(N)=O)cc2)c1OC
InChIInChI=1S/C19H19N3O4/c1-25-16-7-3-6-15(17(16)26-2)22-19(24)21-12-4-5-13-8-10-14(11-9-13)18(20)23/h3,6-11H,12H2,1-2H3,(H2,20,23)(H2,21,22,24)
InChIKeyZLVZQNLXWUEEEY-UHFFFAOYSA-N
XLogP1.98
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dimethoxyphenyl)-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea
CID 90554302
4-[3-[(3,4,5-trimethoxyphenyl)carbamoylamino]prop-1-ynyl]benzamide
CID 90553402
4-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide
CID 90553418
1-(2,3-dimethoxyphenyl)-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea
CID 90554066
1-(2,3-dimethoxyphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea
CID 90575382
N-[3-(4-carbamoylphenyl)prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90549914
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2,3-dimethoxybenzamide
CID 90550033
4-[3-[(2-methoxyphenyl)sulfonylamino]prop-1-ynyl]benzamide
CID 90553480
1-[4-[benzyl(methyl)amino]but-2-ynyl]-3-(2,3-dimethoxyphenyl)urea
CID 71792908
4-[3-[(2-naphthalen-1-ylacetyl)amino]prop-1-ynyl]benzamide
CID 90549825
2,3-dimethoxy-N-(3-phenylprop-2-ynyl)benzamide
CID 51332507
4-[3-(thiophen-2-ylmethylcarbamoylamino)prop-1-ynyl]benzamide
CID 90553410

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2,3-dimethoxyphenyl)carbamoylamino]prop-1-ynyl]benzamide?
The IUPAC name of 4-[3-[(2,3-dimethoxyphenyl)carbamoylamino]prop-1-ynyl]benzamide (CID 90553408) is 4-[3-[(2,3-dimethoxyphenyl)carbamoylamino]prop-1-ynyl]benzamide.
What is the SMILES notation for 4-[3-[(2,3-dimethoxyphenyl)carbamoylamino]prop-1-ynyl]benzamide?
The canonical SMILES for 4-[3-[(2,3-dimethoxyphenyl)carbamoylamino]prop-1-ynyl]benzamide is COc1cccc(NC(=O)NCC#Cc2ccc(C(N)=O)cc2)c1OC.
What is the InChIKey of 4-[3-[(2,3-dimethoxyphenyl)carbamoylamino]prop-1-ynyl]benzamide?
The InChIKey is ZLVZQNLXWUEEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-25-16-7-3-6-15(17(16)26-2)22-19(24)21-12-4-5-13-8-10-14(11-9-13)18(20)23/h3,6-11H,12H2,1-2H3,(H2,20,23)(H2,21,22,24).
What are the key properties of 4-[3-[(2,3-dimethoxyphenyl)carbamoylamino]prop-1-ynyl]benzamide?
4-[3-[(2,3-dimethoxyphenyl)carbamoylamino]prop-1-ynyl]benzamide has a molecular weight of 353.38 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2,3-dimethoxyphenyl)carbamoylamino]prop-1-ynyl]benzamide is sourced from PubChem (CID 90553408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).