1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]urea

C19H19N3O5 — CID 52521712

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]urea
SMILESO=C(NCCc1ccc2c(c1)OCO2)NNC(=O)[C@@H]1Cc2ccccc2O1
InChIInChI=1S/C19H19N3O5/c23-18(17-10-13-3-1-2-4-14(13)27-17)21-22-19(24)20-8-7-12-5-6-15-16(9-12)26-11-25-15/h1-6,9,17H,7-8,10-11H2,(H,21,23)(H2,20,22,24)/t17-/m0/s1
InChIKeyPGNMZJPGFLDEJV-KRWDZBQOSA-N
MW369.38 g/mol
LogP1.29
Rot. Bonds4

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]urea

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]urea (PubChem CID 52521712) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]urea.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]urea
PubChem CID52521712
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]urea
SMILESO=C(NCCc1ccc2c(c1)OCO2)NNC(=O)[C@@H]1Cc2ccccc2O1
InChIInChI=1S/C19H19N3O5/c23-18(17-10-13-3-1-2-4-14(13)27-17)21-22-19(24)20-8-7-12-5-6-15-16(9-12)26-11-25-15/h1-6,9,17H,7-8,10-11H2,(H,21,23)(H2,20,22,24)/t17-/m0/s1
InChIKeyPGNMZJPGFLDEJV-KRWDZBQOSA-N
XLogP1.29
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]urea with MolForge

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Related Compounds

(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9083429
(2R)-N-[2-(4-fluorophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9081021
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine
CID 111380073
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea
CID 51114097
1-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-[2-(2-phenoxyethoxy)ethyl]urea
CID 95143354
N-[2-(4-sulfamoylphenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 18089481
(3R)-2-acetyl-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 39966786
1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-phenylethyl)urea
CID 92865381
N-(2-pyridin-3-ylethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 47153707
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pentylurea
CID 47160647
N-[1-[2-(1,3-benzodioxol-5-yl)ethylamino]-1-oxopropan-2-yl]benzamide
CID 18159582
N-(3-bromopropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 43133562

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]urea?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]urea (CID 52521712) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]urea.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]urea?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]urea is O=C(NCCc1ccc2c(c1)OCO2)NNC(=O)[C@@H]1Cc2ccccc2O1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]urea?
The InChIKey is PGNMZJPGFLDEJV-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19N3O5/c23-18(17-10-13-3-1-2-4-14(13)27-17)21-22-19(24)20-8-7-12-5-6-15-16(9-12)26-11-25-15/h1-6,9,17H,7-8,10-11H2,(H,21,23)(H2,20,22,24)/t17-/m0/s1.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]urea?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]urea has a molecular weight of 369.38 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]urea is sourced from PubChem (CID 52521712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).