N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)propanamide

C13H17N3O4 — CID 18159601

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)propanamide
SMILESCC(NC(N)=O)C(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H17N3O4/c1-8(16-13(14)18)12(17)15-5-4-9-2-3-10-11(6-9)20-7-19-10/h2-3,6,8H,4-5,7H2,1H3,(H,15,17)(H3,14,16,18)
InChIKeySQKZHCYCWREIKD-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.13
Rot. Bonds5

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)propanamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)propanamide (PubChem CID 18159601) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)propanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)propanamide
PubChem CID18159601
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)propanamide
SMILESCC(NC(N)=O)C(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H17N3O4/c1-8(16-13(14)18)12(17)15-5-4-9-2-3-10-11(6-9)20-7-19-10/h2-3,6,8H,4-5,7H2,1H3,(H,15,17)(H3,14,16,18)
InChIKeySQKZHCYCWREIKD-UHFFFAOYSA-N
XLogP0.13
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)-3-methylbutanamide
CID 46520896
N'-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanediamide
CID 173077983
N-[1-[2-(1,3-benzodioxol-5-yl)ethylamino]-1-oxopropan-2-yl]benzamide
CID 18159582
2-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 68690999
3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanamide
CID 115153791
2-(carbamoylamino)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylbutanamide
CID 42908832
3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]butanamide
CID 115154322
(2R)-2-amino-N-[3-(1,3-benzodioxol-5-yl)propyl]propanamide
CID 14620802
N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-3-methylbutanamide
CID 4783480
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-3-methylbutanamide
CID 7872524
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 18163572
(2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide
CID 39996838

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)propanamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)propanamide (CID 18159601) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)propanamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)propanamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)propanamide is CC(NC(N)=O)C(=O)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)propanamide?
The InChIKey is SQKZHCYCWREIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8(16-13(14)18)12(17)15-5-4-9-2-3-10-11(6-9)20-7-19-10/h2-3,6,8H,4-5,7H2,1H3,(H,15,17)(H3,14,16,18).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)propanamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)propanamide has a molecular weight of 279.30 g/mol, XLogP of 0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)propanamide is sourced from PubChem (CID 18159601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).