4-[3-[(3,4,5-trimethoxyphenyl)carbamoylamino]prop-1-ynyl]benzamide

C20H21N3O5 — CID 90553402

IUPAC4-[3-[(3,4,5-trimethoxyphenyl)carbamoylamino]prop-1-ynyl]benzamide
SMILESCOc1cc(NC(=O)NCC#Cc2ccc(C(N)=O)cc2)cc(OC)c1OC
InChIInChI=1S/C20H21N3O5/c1-26-16-11-15(12-17(27-2)18(16)28-3)23-20(25)22-10-4-5-13-6-8-14(9-7-13)19(21)24/h6-9,11-12H,10H2,1-3H3,(H2,21,24)(H2,22,23,25)
InChIKeyUZHUCGVALXSQDZ-UHFFFAOYSA-N
MW383.40 g/mol
LogP1.98
Rot. Bonds6

About 4-[3-[(3,4,5-trimethoxyphenyl)carbamoylamino]prop-1-ynyl]benzamide

4-[3-[(3,4,5-trimethoxyphenyl)carbamoylamino]prop-1-ynyl]benzamide (PubChem CID 90553402) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 4-[3-[(3,4,5-trimethoxyphenyl)carbamoylamino]prop-1-ynyl]benzamide.

Molecular Properties

Compound Name4-[3-[(3,4,5-trimethoxyphenyl)carbamoylamino]prop-1-ynyl]benzamide
PubChem CID90553402
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name4-[3-[(3,4,5-trimethoxyphenyl)carbamoylamino]prop-1-ynyl]benzamide
SMILESCOc1cc(NC(=O)NCC#Cc2ccc(C(N)=O)cc2)cc(OC)c1OC
InChIInChI=1S/C20H21N3O5/c1-26-16-11-15(12-17(27-2)18(16)28-3)23-20(25)22-10-4-5-13-6-8-14(9-7-13)19(21)24/h6-9,11-12H,10H2,1-3H3,(H2,21,24)(H2,22,23,25)
InChIKeyUZHUCGVALXSQDZ-UHFFFAOYSA-N
XLogP1.98
TPSA111.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(2,3-dimethoxyphenyl)carbamoylamino]prop-1-ynyl]benzamide
CID 90553408
N-[3-(4-carbamoylphenyl)prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90549914
3-(3,4-dimethoxyphenyl)prop-2-ynyl N-(3,4,5-trimethoxyphenyl)carbamate
CID 101458472
4-[4-[(3,4,5-trimethoxyphenyl)carbamoyl]phenoxy]benzamide
CID 56545250
4-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide
CID 90553418
4-[3-[(4-acetamidobenzoyl)amino]prop-1-ynyl]benzamide
CID 90549691
N-[4-[3-[(2,4-dimethoxyphenyl)carbamoylamino]prop-1-ynyl]phenyl]acetamide
CID 90554177
1-[2-(4-methoxyphenoxy)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 108866734
4-[3-(thiophen-2-ylmethylcarbamoylamino)prop-1-ynyl]benzamide
CID 90553410
1-(2,3-dimethoxyphenyl)-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea
CID 90554302
4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]benzamide
CID 90549909
1-butyl-3-(3,4,5-trimethoxyphenyl)urea
CID 47103391

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3,4,5-trimethoxyphenyl)carbamoylamino]prop-1-ynyl]benzamide?
The IUPAC name of 4-[3-[(3,4,5-trimethoxyphenyl)carbamoylamino]prop-1-ynyl]benzamide (CID 90553402) is 4-[3-[(3,4,5-trimethoxyphenyl)carbamoylamino]prop-1-ynyl]benzamide.
What is the SMILES notation for 4-[3-[(3,4,5-trimethoxyphenyl)carbamoylamino]prop-1-ynyl]benzamide?
The canonical SMILES for 4-[3-[(3,4,5-trimethoxyphenyl)carbamoylamino]prop-1-ynyl]benzamide is COc1cc(NC(=O)NCC#Cc2ccc(C(N)=O)cc2)cc(OC)c1OC.
What is the InChIKey of 4-[3-[(3,4,5-trimethoxyphenyl)carbamoylamino]prop-1-ynyl]benzamide?
The InChIKey is UZHUCGVALXSQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-26-16-11-15(12-17(27-2)18(16)28-3)23-20(25)22-10-4-5-13-6-8-14(9-7-13)19(21)24/h6-9,11-12H,10H2,1-3H3,(H2,21,24)(H2,22,23,25).
What are the key properties of 4-[3-[(3,4,5-trimethoxyphenyl)carbamoylamino]prop-1-ynyl]benzamide?
4-[3-[(3,4,5-trimethoxyphenyl)carbamoylamino]prop-1-ynyl]benzamide has a molecular weight of 383.40 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3,4,5-trimethoxyphenyl)carbamoylamino]prop-1-ynyl]benzamide is sourced from PubChem (CID 90553402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).