2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl(ethyl)amino]acetic acid

C14H18N2O5 — CID 61181060

IUPAC2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl(ethyl)amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H18N2O5/c1-2-16(9-13(17)18)14(19)15-10-4-5-11-12(8-10)21-7-3-6-20-11/h4-5,8H,2-3,6-7,9H2,1H3,(H,15,19)(H,17,18)
InChIKeyCBJJKTACGCBWFA-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.79
Rot. Bonds4

About 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl(ethyl)amino]acetic acid

2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl(ethyl)amino]acetic acid (PubChem CID 61181060) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl(ethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl(ethyl)amino]acetic acid
PubChem CID61181060
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl(ethyl)amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H18N2O5/c1-2-16(9-13(17)18)14(19)15-10-4-5-11-12(8-10)21-7-3-6-20-11/h4-5,8H,2-3,6-7,9H2,1H3,(H,15,19)(H,17,18)
InChIKeyCBJJKTACGCBWFA-UHFFFAOYSA-N
XLogP1.79
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(ethyl)amino]acetic acid
CID 61185393
2-[1,3-benzodioxol-5-ylcarbamoyl(cyclopropylmethyl)amino]acetic acid
CID 43655636
2-[ethyl-[(4-fluoro-3-methylphenyl)carbamoyl]amino]acetic acid
CID 62813606
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide
CID 18072726
3-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(methyl)amino]propanoic acid
CID 61185392
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethoxy]acetic acid
CID 2809500
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanamide
CID 30795800
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyacetamide
CID 16769727
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropanoate
CID 115174105
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethyl-2,2-dimethylpropanediamide
CID 108965769
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxopentanamide
CID 60638238
1,1-diethyl-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)urea
CID 110639588

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl(ethyl)amino]acetic acid?
The IUPAC name of 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl(ethyl)amino]acetic acid (CID 61181060) is 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl(ethyl)amino]acetic acid.
What is the SMILES notation for 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl(ethyl)amino]acetic acid?
The canonical SMILES for 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl(ethyl)amino]acetic acid is CCN(CC(=O)O)C(=O)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl(ethyl)amino]acetic acid?
The InChIKey is CBJJKTACGCBWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-2-16(9-13(17)18)14(19)15-10-4-5-11-12(8-10)21-7-3-6-20-11/h4-5,8H,2-3,6-7,9H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl(ethyl)amino]acetic acid?
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl(ethyl)amino]acetic acid has a molecular weight of 294.31 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl(ethyl)amino]acetic acid is sourced from PubChem (CID 61181060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).