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

C15H21N3O4 — CID 46520896

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)-3-methylbutanamide
SMILESCC(C)C(NC(N)=O)C(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H21N3O4/c1-9(2)13(18-15(16)20)14(19)17-6-5-10-3-4-11-12(7-10)22-8-21-11/h3-4,7,9,13H,5-6,8H2,1-2H3,(H,17,19)(H3,16,18,20)
InChIKeySYFHMYBJIAEVBY-UHFFFAOYSA-N
MW307.35 g/mol
LogP0.77
Rot. Bonds6

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

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)-3-methylbutanamide (PubChem CID 46520896) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)-3-methylbutanamide
PubChem CID46520896
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)-3-methylbutanamide
SMILESCC(C)C(NC(N)=O)C(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H21N3O4/c1-9(2)13(18-15(16)20)14(19)17-6-5-10-3-4-11-12(7-10)22-8-21-11/h3-4,7,9,13H,5-6,8H2,1-2H3,(H,17,19)(H3,16,18,20)
InChIKeySYFHMYBJIAEVBY-UHFFFAOYSA-N
XLogP0.77
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(carbamoylamino)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylbutanamide
CID 42908832
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-(carbamoylamino)propanamide
CID 18159601
2-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 68690999
N'-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanediamide
CID 173077983
3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanamide
CID 115153791
3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]butanamide
CID 115154322
ethyl N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 110349297
(2R)-2-amino-N-[3-(1,3-benzodioxol-5-yl)propyl]propanamide
CID 14620802
2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-methylbutanoic acid
CID 119348408
N-[1-[2-(1,3-benzodioxol-5-yl)ethylamino]-1-oxopropan-2-yl]benzamide
CID 18159582

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)-3-methylbutanamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)-3-methylbutanamide (CID 46520896) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)-3-methylbutanamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)-3-methylbutanamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)-3-methylbutanamide is CC(C)C(NC(N)=O)C(=O)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)-3-methylbutanamide?
The InChIKey is SYFHMYBJIAEVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-9(2)13(18-15(16)20)14(19)17-6-5-10-3-4-11-12(7-10)22-8-21-11/h3-4,7,9,13H,5-6,8H2,1-2H3,(H,17,19)(H3,16,18,20).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)-3-methylbutanamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)-3-methylbutanamide has a molecular weight of 307.35 g/mol, XLogP of 0.77, 6 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)-3-methylbutanamide is sourced from PubChem (CID 46520896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).