2-(carbamoylamino)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylbutanamide

C16H23N3O4 — CID 42908832

IUPAC2-(carbamoylamino)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylbutanamide
SMILESCC(C)C(NC(N)=O)C(=O)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H23N3O4/c1-10(2)14(19-16(17)21)15(20)18-6-5-11-3-4-12-13(9-11)23-8-7-22-12/h3-4,9-10,14H,5-8H2,1-2H3,(H,18,20)(H3,17,19,21)
InChIKeyKNOOGQUYRUVLAV-UHFFFAOYSA-N
MW321.38 g/mol
LogP0.81
Rot. Bonds6

About 2-(carbamoylamino)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylbutanamide

2-(carbamoylamino)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylbutanamide (PubChem CID 42908832) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-(carbamoylamino)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-(carbamoylamino)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylbutanamide
PubChem CID42908832
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name2-(carbamoylamino)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylbutanamide
SMILESCC(C)C(NC(N)=O)C(=O)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H23N3O4/c1-10(2)14(19-16(17)21)15(20)18-6-5-11-3-4-12-13(9-11)23-8-7-22-12/h3-4,9-10,14H,5-8H2,1-2H3,(H,18,20)(H3,17,19,21)
InChIKeyKNOOGQUYRUVLAV-UHFFFAOYSA-N
XLogP0.81
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.81
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-(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
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-methyl-3-oxopropanoic acid
CID 114897255
2-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 68690999
1-butan-2-yl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
CID 47216305
N'-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanediamide
CID 173077983
2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-methylphenyl)acetamide
CID 120666625
2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide;hydrochloride
CID 119266692
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 16591882
3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanamide
CID 115153791

Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylbutanamide?
The IUPAC name of 2-(carbamoylamino)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylbutanamide (CID 42908832) is 2-(carbamoylamino)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylbutanamide.
What is the SMILES notation for 2-(carbamoylamino)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylbutanamide?
The canonical SMILES for 2-(carbamoylamino)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylbutanamide is CC(C)C(NC(N)=O)C(=O)NCCc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(carbamoylamino)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylbutanamide?
The InChIKey is KNOOGQUYRUVLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-10(2)14(19-16(17)21)15(20)18-6-5-11-3-4-12-13(9-11)23-8-7-22-12/h3-4,9-10,14H,5-8H2,1-2H3,(H,18,20)(H3,17,19,21).
What are the key properties of 2-(carbamoylamino)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylbutanamide?
2-(carbamoylamino)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylbutanamide has a molecular weight of 321.38 g/mol, XLogP of 0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylbutanamide is sourced from PubChem (CID 42908832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).