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

C20H23N3O5 — CID 95143354

IUPAC1-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-[2-(2-phenoxyethoxy)ethyl]urea
SMILESO=C(NCCOCCOc1ccccc1)NNC(=O)[C@@H]1Cc2ccccc2O1
InChIInChI=1S/C20H23N3O5/c24-19(18-14-15-6-4-5-9-17(15)28-18)22-23-20(25)21-10-11-26-12-13-27-16-7-2-1-3-8-16/h1-9,18H,10-14H2,(H,22,24)(H2,21,23,25)/t18-/m0/s1
InChIKeyYGFVOPTZKNOUFN-SFHVURJKSA-N
MW385.42 g/mol
LogP1.42
Rot. Bonds8

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

1-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-[2-(2-phenoxyethoxy)ethyl]urea (PubChem CID 95143354) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is 1-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-[2-(2-phenoxyethoxy)ethyl]urea.

Molecular Properties

Compound Name1-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-[2-(2-phenoxyethoxy)ethyl]urea
PubChem CID95143354
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name1-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-[2-(2-phenoxyethoxy)ethyl]urea
SMILESO=C(NCCOCCOc1ccccc1)NNC(=O)[C@@H]1Cc2ccccc2O1
InChIInChI=1S/C20H23N3O5/c24-19(18-14-15-6-4-5-9-17(15)28-18)22-23-20(25)21-10-11-26-12-13-27-16-7-2-1-3-8-16/h1-9,18H,10-14H2,(H,22,24)(H2,21,23,25)/t18-/m0/s1
InChIKeyYGFVOPTZKNOUFN-SFHVURJKSA-N
XLogP1.42
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[2-(4-tert-butylphenoxy)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 37007441
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]urea
CID 52521712
N-(2-bromoethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 43133406
N-(3-bromopropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 43133562
(2R)-N-phenylmethoxy-2,3-dihydro-1-benzofuran-2-carboxamide
CID 32578805
N-[3-(2-methylpropoxy)propyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51073673
(2R)-N-(4-phenoxyphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9074346
N-(1-bromo-3-methoxypropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 114155365
N-(4-ethoxyphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 18089338
1-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 9089522
N-[2-(dimethylamino)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 110698814
N-[3-[2-(3-methoxyphenoxy)ethylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55792953

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-[2-(2-phenoxyethoxy)ethyl]urea?
The IUPAC name of 1-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-[2-(2-phenoxyethoxy)ethyl]urea (CID 95143354) is 1-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-[2-(2-phenoxyethoxy)ethyl]urea.
What is the SMILES notation for 1-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-[2-(2-phenoxyethoxy)ethyl]urea?
The canonical SMILES for 1-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-[2-(2-phenoxyethoxy)ethyl]urea is O=C(NCCOCCOc1ccccc1)NNC(=O)[C@@H]1Cc2ccccc2O1.
What is the InChIKey of 1-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-[2-(2-phenoxyethoxy)ethyl]urea?
The InChIKey is YGFVOPTZKNOUFN-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23N3O5/c24-19(18-14-15-6-4-5-9-17(15)28-18)22-23-20(25)21-10-11-26-12-13-27-16-7-2-1-3-8-16/h1-9,18H,10-14H2,(H,22,24)(H2,21,23,25)/t18-/m0/s1.
What are the key properties of 1-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-[2-(2-phenoxyethoxy)ethyl]urea?
1-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-[2-(2-phenoxyethoxy)ethyl]urea has a molecular weight of 385.42 g/mol, XLogP of 1.42, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-[2-(2-phenoxyethoxy)ethyl]urea is sourced from PubChem (CID 95143354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).