N-(1,3-benzodioxol-5-ylmethyl)-3-(carbamoylamino)-N-methylbenzamide

C17H17N3O4 — CID 26444164

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(carbamoylamino)-N-methylbenzamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)c1cccc(NC(N)=O)c1
InChIInChI=1S/C17H17N3O4/c1-20(9-11-5-6-14-15(7-11)24-10-23-14)16(21)12-3-2-4-13(8-12)19-17(18)22/h2-8H,9-10H2,1H3,(H3,18,19,22)
InChIKeyANCOKMJOQCPKPH-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.18
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-3-(carbamoylamino)-N-methylbenzamide

N-(1,3-benzodioxol-5-ylmethyl)-3-(carbamoylamino)-N-methylbenzamide (PubChem CID 26444164) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(carbamoylamino)-N-methylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(carbamoylamino)-N-methylbenzamide
PubChem CID26444164
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(carbamoylamino)-N-methylbenzamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)c1cccc(NC(N)=O)c1
InChIInChI=1S/C17H17N3O4/c1-20(9-11-5-6-14-15(7-11)24-10-23-14)16(21)12-3-2-4-13(8-12)19-17(18)22/h2-8H,9-10H2,1H3,(H3,18,19,22)
InChIKeyANCOKMJOQCPKPH-UHFFFAOYSA-N
XLogP2.18
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-N-methylbenzamide
CID 51190200
3-N-(1,3-benzodioxol-5-ylmethyl)-3-N-methylbenzene-1,3-dicarboxamide
CID 35710064
N-[3-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]furan-2-carboxamide
CID 55822667
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylbenzamide
CID 24548619
N-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-N-methylbenzamide
CID 18116210
4-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenoxy]benzamide
CID 56545342
3-[[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]acetyl]amino]-N,N-diethylbenzamide
CID 46458841
3-(carbamoylamino)-N-[(2,4-dimethylphenyl)methyl]-N-methylbenzamide
CID 9228041
1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea
CID 8626665
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-methylbenzamide
CID 46653258
N-(1,3-benzodioxol-5-ylmethyl)-3,5-dichloro-N-methylbenzamide
CID 27863693
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-[(3S)-oxolan-3-yl]benzamide
CID 125135925

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(carbamoylamino)-N-methylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(carbamoylamino)-N-methylbenzamide (CID 26444164) is N-(1,3-benzodioxol-5-ylmethyl)-3-(carbamoylamino)-N-methylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(carbamoylamino)-N-methylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(carbamoylamino)-N-methylbenzamide is CN(Cc1ccc2c(c1)OCO2)C(=O)c1cccc(NC(N)=O)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(carbamoylamino)-N-methylbenzamide?
The InChIKey is ANCOKMJOQCPKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-20(9-11-5-6-14-15(7-11)24-10-23-14)16(21)12-3-2-4-13(8-12)19-17(18)22/h2-8H,9-10H2,1H3,(H3,18,19,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(carbamoylamino)-N-methylbenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(carbamoylamino)-N-methylbenzamide has a molecular weight of 327.34 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(carbamoylamino)-N-methylbenzamide is sourced from PubChem (CID 26444164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).