3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)propanoic acid

C14H18N2O5 — CID 122000428

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)propanoic acid
SMILESO=C(O)CCNC(=O)NCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H18N2O5/c17-13(18)4-5-15-14(19)16-9-10-2-3-11-12(8-10)21-7-1-6-20-11/h2-3,8H,1,4-7,9H2,(H,17,18)(H2,15,16,19)
InChIKeyWTPFQYQFULRXGJ-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.12
Rot. Bonds5

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)propanoic acid

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)propanoic acid (PubChem CID 122000428) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)propanoic acid
PubChem CID122000428
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)propanoic acid
SMILESO=C(O)CCNC(=O)NCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H18N2O5/c17-13(18)4-5-15-14(19)16-9-10-2-3-11-12(8-10)21-7-1-6-20-11/h2-3,8H,1,4-7,9H2,(H,17,18)(H2,15,16,19)
InChIKeyWTPFQYQFULRXGJ-UHFFFAOYSA-N
XLogP1.12
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-hydroxyethyl)urea
CID 71894166
3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea
CID 66502369
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-hydroxyacetamide
CID 115139805
3-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]propanoic acid
CID 65063169
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea
CID 110372033
3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)propanamide;hydrochloride
CID 119307654
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid
CID 62232279
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 122000432
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(furan-3-ylmethyl)urea
CID 51083551
phenyl N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)carbamate
CID 110780538
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38156799

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)propanoic acid?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)propanoic acid (CID 122000428) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)propanoic acid?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)propanoic acid is O=C(O)CCNC(=O)NCc1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)propanoic acid?
The InChIKey is WTPFQYQFULRXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c17-13(18)4-5-15-14(19)16-9-10-2-3-11-12(8-10)21-7-1-6-20-11/h2-3,8H,1,4-7,9H2,(H,17,18)(H2,15,16,19).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)propanoic acid?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)propanoic acid has a molecular weight of 294.31 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 122000428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).