N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-4-methylpentanamide

C14H19N3O4 — CID 4005106

IUPACN-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-4-methylpentanamide
SMILESCC(C)CC(NC(N)=O)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H19N3O4/c1-8(2)5-10(17-14(15)19)13(18)16-9-3-4-11-12(6-9)21-7-20-11/h3-4,6,8,10H,5,7H2,1-2H3,(H,16,18)(H3,15,17,19)
InChIKeyATPHABLFTZNQPT-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.44
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-4-methylpentanamide

N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-4-methylpentanamide (PubChem CID 4005106) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-4-methylpentanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-4-methylpentanamide
PubChem CID4005106
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-4-methylpentanamide
SMILESCC(C)CC(NC(N)=O)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H19N3O4/c1-8(2)5-10(17-14(15)19)13(18)16-9-3-4-11-12(6-9)21-7-20-11/h3-4,6,8,10H,5,7H2,1-2H3,(H,16,18)(H3,15,17,19)
InChIKeyATPHABLFTZNQPT-UHFFFAOYSA-N
XLogP1.44
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-4-methylpentanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-4-methylpentanamide (CID 4005106) is N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-4-methylpentanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-4-methylpentanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-4-methylpentanamide is CC(C)CC(NC(N)=O)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-4-methylpentanamide?
The InChIKey is ATPHABLFTZNQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-8(2)5-10(17-14(15)19)13(18)16-9-3-4-11-12(6-9)21-7-20-11/h3-4,6,8,10H,5,7H2,1-2H3,(H,16,18)(H3,15,17,19).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-4-methylpentanamide?
N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-4-methylpentanamide has a molecular weight of 293.32 g/mol, XLogP of 1.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-4-methylpentanamide is sourced from PubChem (CID 4005106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).