[4-[(3S)-3-chloro-3-hydroxypropoxy]phenyl]urea

C10H13ClN2O3 — CID 174710943

IUPAC[4-[(3S)-3-chloro-3-hydroxypropoxy]phenyl]urea
SMILESNC(=O)Nc1ccc(OCC[C@@H](O)Cl)cc1
InChIInChI=1S/C10H13ClN2O3/c11-9(14)5-6-16-8-3-1-7(2-4-8)13-10(12)15/h1-4,9,14H,5-6H2,(H3,12,13,15)/t9-/m1/s1
InChIKeyLJUXYKZFXDNZGY-SECBINFHSA-N
MW244.68 g/mol
LogP1.50
Rot. Bonds5

About [4-[(3S)-3-chloro-3-hydroxypropoxy]phenyl]urea

[4-[(3S)-3-chloro-3-hydroxypropoxy]phenyl]urea (PubChem CID 174710943) has the molecular formula C10H13ClN2O3 and a molecular weight of 244.68 g/mol. Its IUPAC name is [4-[(3S)-3-chloro-3-hydroxypropoxy]phenyl]urea.

Molecular Properties

Compound Name[4-[(3S)-3-chloro-3-hydroxypropoxy]phenyl]urea
PubChem CID174710943
Molecular FormulaC10H13ClN2O3
Molecular Weight244.68 g/mol
Exact Mass244.06
IUPAC Name[4-[(3S)-3-chloro-3-hydroxypropoxy]phenyl]urea
SMILESNC(=O)Nc1ccc(OCC[C@@H](O)Cl)cc1
InChIInChI=1S/C10H13ClN2O3/c11-9(14)5-6-16-8-3-1-7(2-4-8)13-10(12)15/h1-4,9,14H,5-6H2,(H3,12,13,15)/t9-/m1/s1
InChIKeyLJUXYKZFXDNZGY-SECBINFHSA-N
XLogP1.50
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-pyridin-4-ylpropoxy)phenyl]urea
CID 143052287
N-[4-(carbamoylamino)phenyl]-2-(4-ethylphenoxy)acetamide
CID 33152476
methyl 3-[4-(3-methylbutoxy)anilino]-3-oxopropanoate
CID 28638022
2-(4-aminophenyl)-N-[4-(3-methylbutoxy)phenyl]acetamide
CID 54795816
methyl N-[4-(7,7-dichloroheptoxy)phenyl]carbamate
CID 67275580
4-(carbamoylamino)-N-[4-(cyanomethoxy)phenyl]benzamide
CID 26114223
3-amino-2-methyl-N-[4-(3-methylbutoxy)phenyl]butanamide
CID 120501367
3-amino-N-[4-(3-amino-3-oxopropoxy)phenyl]propanamide
CID 43700453
methyl N-[4-(3,3-dimethoxypropoxy)phenyl]carbamate
CID 58941158
2-methoxyethyl 4-[4-(3-methylbutoxy)anilino]-4-oxobutanoate
CID 17339142
2-(4-methoxyphenoxy)-N-[4-(3-methylbutoxy)phenyl]acetamide
CID 4949852
2-bromo-N-[4-[4-(3-methylbutoxy)anilino]phenyl]acetamide
CID 24832146

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-chloro-3-hydroxypropoxy]phenyl]urea?
The IUPAC name of [4-[(3S)-3-chloro-3-hydroxypropoxy]phenyl]urea (CID 174710943) is [4-[(3S)-3-chloro-3-hydroxypropoxy]phenyl]urea.
What is the SMILES notation for [4-[(3S)-3-chloro-3-hydroxypropoxy]phenyl]urea?
The canonical SMILES for [4-[(3S)-3-chloro-3-hydroxypropoxy]phenyl]urea is NC(=O)Nc1ccc(OCC[C@@H](O)Cl)cc1.
What is the InChIKey of [4-[(3S)-3-chloro-3-hydroxypropoxy]phenyl]urea?
The InChIKey is LJUXYKZFXDNZGY-SECBINFHSA-N. The full InChI is InChI=1S/C10H13ClN2O3/c11-9(14)5-6-16-8-3-1-7(2-4-8)13-10(12)15/h1-4,9,14H,5-6H2,(H3,12,13,15)/t9-/m1/s1.
What are the key properties of [4-[(3S)-3-chloro-3-hydroxypropoxy]phenyl]urea?
[4-[(3S)-3-chloro-3-hydroxypropoxy]phenyl]urea has a molecular weight of 244.68 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-3-chloro-3-hydroxypropoxy]phenyl]urea is sourced from PubChem (CID 174710943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).