1-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-3-(2-methoxyethyl)urea

C13H19ClN2O3 — CID 100698106

IUPAC1-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)NCC[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C13H19ClN2O3/c1-19-8-7-16-13(18)15-6-5-12(17)10-3-2-4-11(14)9-10/h2-4,9,12,17H,5-8H2,1H3,(H2,15,16,18)/t12-/m0/s1
InChIKeyRWXOACBPPVVJHI-LBPRGKRZSA-N
MW286.76 g/mol
LogP1.71
Rot. Bonds7

About 1-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-3-(2-methoxyethyl)urea

1-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-3-(2-methoxyethyl)urea (PubChem CID 100698106) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is 1-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-3-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-3-(2-methoxyethyl)urea
PubChem CID100698106
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Name1-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)NCC[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C13H19ClN2O3/c1-19-8-7-16-13(18)15-6-5-12(17)10-3-2-4-11(14)9-10/h2-4,9,12,17H,5-8H2,1H3,(H2,15,16,18)/t12-/m0/s1
InChIKeyRWXOACBPPVVJHI-LBPRGKRZSA-N
XLogP1.71
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-3-(2-methoxyethyl)urea?
The IUPAC name of 1-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-3-(2-methoxyethyl)urea (CID 100698106) is 1-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-3-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-3-(2-methoxyethyl)urea?
The canonical SMILES for 1-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-3-(2-methoxyethyl)urea is COCCNC(=O)NCC[C@H](O)c1cccc(Cl)c1.
What is the InChIKey of 1-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-3-(2-methoxyethyl)urea?
The InChIKey is RWXOACBPPVVJHI-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19ClN2O3/c1-19-8-7-16-13(18)15-6-5-12(17)10-3-2-4-11(14)9-10/h2-4,9,12,17H,5-8H2,1H3,(H2,15,16,18)/t12-/m0/s1.
What are the key properties of 1-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-3-(2-methoxyethyl)urea?
1-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-3-(2-methoxyethyl)urea has a molecular weight of 286.76 g/mol, XLogP of 1.71, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-3-(2-methoxyethyl)urea is sourced from PubChem (CID 100698106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).