1-(3-chloro-2-methylphenyl)-3-[[(3R)-3-hydroxybutanoyl]amino]urea

C12H16ClN3O3 — CID 7477338

IUPAC1-(3-chloro-2-methylphenyl)-3-[[(3R)-3-hydroxybutanoyl]amino]urea
SMILESCc1c(Cl)cccc1NC(=O)NNC(=O)C[C@@H](C)O
InChIInChI=1S/C12H16ClN3O3/c1-7(17)6-11(18)15-16-12(19)14-10-5-3-4-9(13)8(10)2/h3-5,7,17H,6H2,1-2H3,(H,15,18)(H2,14,16,19)/t7-/m1/s1
InChIKeyLNDUTZPGRPJDNH-SSDOTTSWSA-N
MW285.73 g/mol
LogP1.57
Rot. Bonds3

About 1-(3-chloro-2-methylphenyl)-3-[[(3R)-3-hydroxybutanoyl]amino]urea

1-(3-chloro-2-methylphenyl)-3-[[(3R)-3-hydroxybutanoyl]amino]urea (PubChem CID 7477338) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[[(3R)-3-hydroxybutanoyl]amino]urea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[[(3R)-3-hydroxybutanoyl]amino]urea
PubChem CID7477338
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[[(3R)-3-hydroxybutanoyl]amino]urea
SMILESCc1c(Cl)cccc1NC(=O)NNC(=O)C[C@@H](C)O
InChIInChI=1S/C12H16ClN3O3/c1-7(17)6-11(18)15-16-12(19)14-10-5-3-4-9(13)8(10)2/h3-5,7,17H,6H2,1-2H3,(H,15,18)(H2,14,16,19)/t7-/m1/s1
InChIKeyLNDUTZPGRPJDNH-SSDOTTSWSA-N
XLogP1.57
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
N-(3-chloro-2-methylphenyl)-3-methoxybutanamide
CID 47091350
N-(3-chloro-2-methylphenyl)-2-methylpropanamide
CID 2057455
2-bromo-N-(3-chloro-2-methylphenyl)acetamide
CID 3414721
1-(2,3-dimethylphenyl)-3-[[(3S)-3-hydroxybutanoyl]amino]thiourea
CID 2206307
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
2-chloro-N-[(3-chloro-2-methylphenyl)carbamoyl]acetamide
CID 43146029
N-(3-chloro-2-methylphenyl)-2-methylbutanediamide
CID 82120222
N-(3-chloro-2-methylphenyl)-2-sulfanylpropanamide
CID 83768417
2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81085087
(2S)-4-(3-chloro-2-methylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid
CID 7591713
(2R)-2-[(3-chloro-2-methylphenyl)carbamoylamino]propanoic acid
CID 54991184

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[[(3R)-3-hydroxybutanoyl]amino]urea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[[(3R)-3-hydroxybutanoyl]amino]urea (CID 7477338) is 1-(3-chloro-2-methylphenyl)-3-[[(3R)-3-hydroxybutanoyl]amino]urea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[[(3R)-3-hydroxybutanoyl]amino]urea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[[(3R)-3-hydroxybutanoyl]amino]urea is Cc1c(Cl)cccc1NC(=O)NNC(=O)C[C@@H](C)O.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[[(3R)-3-hydroxybutanoyl]amino]urea?
The InChIKey is LNDUTZPGRPJDNH-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H16ClN3O3/c1-7(17)6-11(18)15-16-12(19)14-10-5-3-4-9(13)8(10)2/h3-5,7,17H,6H2,1-2H3,(H,15,18)(H2,14,16,19)/t7-/m1/s1.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[[(3R)-3-hydroxybutanoyl]amino]urea?
1-(3-chloro-2-methylphenyl)-3-[[(3R)-3-hydroxybutanoyl]amino]urea has a molecular weight of 285.73 g/mol, XLogP of 1.57, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[[(3R)-3-hydroxybutanoyl]amino]urea is sourced from PubChem (CID 7477338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).