(2R)-N-[(2R)-butan-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)propanamide

C17H25N3O4 — CID 95164698

IUPAC(2R)-N-[(2R)-butan-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)propanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)NC(=O)NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H25N3O4/c1-4-11(2)19-16(21)12(3)20-17(22)18-10-13-5-6-14-15(9-13)24-8-7-23-14/h5-6,9,11-12H,4,7-8,10H2,1-3H3,(H,19,21)(H2,18,20,22)/t11-,12-/m1/s1
InChIKeyPCQBIVQUDNBJNZ-VXGBXAGGSA-N
MW335.40 g/mol
LogP1.56
Rot. Bonds6

About (2R)-N-[(2R)-butan-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)propanamide

(2R)-N-[(2R)-butan-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)propanamide (PubChem CID 95164698) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is (2R)-N-[(2R)-butan-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)propanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-butan-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)propanamide
PubChem CID95164698
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name(2R)-N-[(2R)-butan-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)propanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)NC(=O)NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H25N3O4/c1-4-11(2)19-16(21)12(3)20-17(22)18-10-13-5-6-14-15(9-13)24-8-7-23-14/h5-6,9,11-12H,4,7-8,10H2,1-3H3,(H,19,21)(H2,18,20,22)/t11-,12-/m1/s1
InChIKeyPCQBIVQUDNBJNZ-VXGBXAGGSA-N
XLogP1.56
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-N-[(2R)-butan-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)propanamide with MolForge

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Related Compounds

1-butan-2-yl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
CID 47216305
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylbutanamide
CID 47097422
2-(butan-2-ylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 61249980
(2R)-2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propanoic acid
CID 908999
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(methylamino)propanamide
CID 55096613
N-butan-2-yl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propanamide
CID 60956610
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2S)-1-(furan-2-yl)propan-2-yl]urea
CID 35684633
2-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butanamide
CID 65229122
(2R)-N-[(2R)-butan-2-yl]-2-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]propanamide
CID 94806328
N-butan-2-yl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide
CID 43112666
2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)butanoic acid
CID 62905415
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-phenylbutanamide
CID 30476254

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)propanamide?
The IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)propanamide (CID 95164698) is (2R)-N-[(2R)-butan-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)propanamide.
What is the SMILES notation for (2R)-N-[(2R)-butan-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)propanamide?
The canonical SMILES for (2R)-N-[(2R)-butan-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)propanamide is CC[C@@H](C)NC(=O)[C@@H](C)NC(=O)NCc1ccc2c(c1)OCCO2.
What is the InChIKey of (2R)-N-[(2R)-butan-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)propanamide?
The InChIKey is PCQBIVQUDNBJNZ-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-4-11(2)19-16(21)12(3)20-17(22)18-10-13-5-6-14-15(9-13)24-8-7-23-14/h5-6,9,11-12H,4,7-8,10H2,1-3H3,(H,19,21)(H2,18,20,22)/t11-,12-/m1/s1.
What are the key properties of (2R)-N-[(2R)-butan-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)propanamide?
(2R)-N-[(2R)-butan-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)propanamide has a molecular weight of 335.40 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-butan-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)propanamide is sourced from PubChem (CID 95164698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).