N-[4-[3-[(2,4-dimethoxyphenyl)carbamoylamino]prop-1-ynyl]phenyl]acetamide

C20H21N3O4 — CID 90554177

IUPACN-[4-[3-[(2,4-dimethoxyphenyl)carbamoylamino]prop-1-ynyl]phenyl]acetamide
SMILESCOc1ccc(NC(=O)NCC#Cc2ccc(NC(C)=O)cc2)c(OC)c1
InChIInChI=1S/C20H21N3O4/c1-14(24)22-16-8-6-15(7-9-16)5-4-12-21-20(25)23-18-11-10-17(26-2)13-19(18)27-3/h6-11,13H,12H2,1-3H3,(H,22,24)(H2,21,23,25)
InChIKeyZQVTWBODKSILGT-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.84
Rot. Bonds5

About N-[4-[3-[(2,4-dimethoxyphenyl)carbamoylamino]prop-1-ynyl]phenyl]acetamide

N-[4-[3-[(2,4-dimethoxyphenyl)carbamoylamino]prop-1-ynyl]phenyl]acetamide (PubChem CID 90554177) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is N-[4-[3-[(2,4-dimethoxyphenyl)carbamoylamino]prop-1-ynyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-[(2,4-dimethoxyphenyl)carbamoylamino]prop-1-ynyl]phenyl]acetamide
PubChem CID90554177
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC NameN-[4-[3-[(2,4-dimethoxyphenyl)carbamoylamino]prop-1-ynyl]phenyl]acetamide
SMILESCOc1ccc(NC(=O)NCC#Cc2ccc(NC(C)=O)cc2)c(OC)c1
InChIInChI=1S/C20H21N3O4/c1-14(24)22-16-8-6-15(7-9-16)5-4-12-21-20(25)23-18-11-10-17(26-2)13-19(18)27-3/h6-11,13H,12H2,1-3H3,(H,22,24)(H2,21,23,25)
InChIKeyZQVTWBODKSILGT-UHFFFAOYSA-N
XLogP2.84
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.84
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-(2,4-dimethoxyphenyl)-3-(3-oxobutyl)urea
CID 108895113
N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-methoxybenzamide
CID 90551553
1-(2,4-dimethoxyphenyl)-3-(4-iodophenyl)urea
CID 2209592
2-N-(4-acetamidophenyl)-1-N-(2,4-dimethoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109143673
[4-[(2,4-dimethoxyphenyl)carbamoylamino]phenyl] ethyl carbonate
CID 108865595
1-N-(4-acetamidophenyl)-1-N'-(2,4-dimethoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108983308
N-[4-[3-(tert-butylcarbamoylamino)prop-1-ynyl]phenyl]acetamide
CID 90554161
1-(2,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)urea
CID 108991641
N-[4-[3-(4-methoxyphenyl)prop-2-ynylsulfamoyl]phenyl]acetamide
CID 90553087
1-(2,4-dimethoxyphenyl)-3-(4-pyridin-3-yloxybut-2-ynyl)urea
CID 90579062
N-(2,4-dimethoxyphenyl)-2-(4-methoxyphenoxy)acetamide
CID 868059
1-cyano-3-(2,4-dimethoxyphenyl)urea
CID 20559814

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(2,4-dimethoxyphenyl)carbamoylamino]prop-1-ynyl]phenyl]acetamide?
The IUPAC name of N-[4-[3-[(2,4-dimethoxyphenyl)carbamoylamino]prop-1-ynyl]phenyl]acetamide (CID 90554177) is N-[4-[3-[(2,4-dimethoxyphenyl)carbamoylamino]prop-1-ynyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-[(2,4-dimethoxyphenyl)carbamoylamino]prop-1-ynyl]phenyl]acetamide?
The canonical SMILES for N-[4-[3-[(2,4-dimethoxyphenyl)carbamoylamino]prop-1-ynyl]phenyl]acetamide is COc1ccc(NC(=O)NCC#Cc2ccc(NC(C)=O)cc2)c(OC)c1.
What is the InChIKey of N-[4-[3-[(2,4-dimethoxyphenyl)carbamoylamino]prop-1-ynyl]phenyl]acetamide?
The InChIKey is ZQVTWBODKSILGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-14(24)22-16-8-6-15(7-9-16)5-4-12-21-20(25)23-18-11-10-17(26-2)13-19(18)27-3/h6-11,13H,12H2,1-3H3,(H,22,24)(H2,21,23,25).
What are the key properties of N-[4-[3-[(2,4-dimethoxyphenyl)carbamoylamino]prop-1-ynyl]phenyl]acetamide?
N-[4-[3-[(2,4-dimethoxyphenyl)carbamoylamino]prop-1-ynyl]phenyl]acetamide has a molecular weight of 367.41 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(2,4-dimethoxyphenyl)carbamoylamino]prop-1-ynyl]phenyl]acetamide is sourced from PubChem (CID 90554177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).