1-(4-chlorophenyl)-3-[(2S)-4-methoxybutan-2-yl]urea

C12H17ClN2O2 — CID 124872443

IUPAC1-(4-chlorophenyl)-3-[(2S)-4-methoxybutan-2-yl]urea
SMILESCOCC[C@H](C)NC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H17ClN2O2/c1-9(7-8-17-2)14-12(16)15-11-5-3-10(13)4-6-11/h3-6,9H,7-8H2,1-2H3,(H2,14,15,16)/t9-/m0/s1
InChIKeyFTCOHVQIYQWURX-VIFPVBQESA-N
MW256.73 g/mol
LogP2.89
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[(2S)-4-methoxybutan-2-yl]urea

1-(4-chlorophenyl)-3-[(2S)-4-methoxybutan-2-yl]urea (PubChem CID 124872443) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(2S)-4-methoxybutan-2-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(2S)-4-methoxybutan-2-yl]urea
PubChem CID124872443
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name1-(4-chlorophenyl)-3-[(2S)-4-methoxybutan-2-yl]urea
SMILESCOCC[C@H](C)NC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H17ClN2O2/c1-9(7-8-17-2)14-12(16)15-11-5-3-10(13)4-6-11/h3-6,9H,7-8H2,1-2H3,(H2,14,15,16)/t9-/m0/s1
InChIKeyFTCOHVQIYQWURX-VIFPVBQESA-N
XLogP2.89
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(1-aminoethyl)phenyl]-3-(4-methoxybutan-2-yl)urea
CID 64606150
1-(4-chlorophenyl)-3-(4-hydroxy-1-methoxybutan-2-yl)urea
CID 113240168
1-[4-(1-cyanoethylsulfonyl)phenyl]-3-(4-methoxybutan-2-yl)urea
CID 102563639
1-[4-[(1R)-1-cyanoethyl]sulfonylphenyl]-3-[(2R)-4-methoxybutan-2-yl]urea
CID 99800160
1-(4-chlorophenyl)-3-(2-methoxyethoxymethyl)urea
CID 108894361
methyl 2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate
CID 3992896
methyl (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate
CID 946676
methyl (2R,3S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylpentanoate
CID 7645627
1-butan-2-yl-3-[4-(2-methoxyethoxy)phenyl]urea
CID 47202620
4-[[(2S)-1-methoxypropan-2-yl]carbamoylamino]-N-methylbenzamide
CID 94811602
2-amino-5-chloro-N-(4-methoxybutan-2-yl)benzamide
CID 64602381
4-[(4-chlorophenyl)carbamoylamino]-N-propan-2-ylbenzamide
CID 17180574

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(2S)-4-methoxybutan-2-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(2S)-4-methoxybutan-2-yl]urea (CID 124872443) is 1-(4-chlorophenyl)-3-[(2S)-4-methoxybutan-2-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(2S)-4-methoxybutan-2-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(2S)-4-methoxybutan-2-yl]urea is COCC[C@H](C)NC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(2S)-4-methoxybutan-2-yl]urea?
The InChIKey is FTCOHVQIYQWURX-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-9(7-8-17-2)14-12(16)15-11-5-3-10(13)4-6-11/h3-6,9H,7-8H2,1-2H3,(H2,14,15,16)/t9-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(2S)-4-methoxybutan-2-yl]urea?
1-(4-chlorophenyl)-3-[(2S)-4-methoxybutan-2-yl]urea has a molecular weight of 256.73 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(2S)-4-methoxybutan-2-yl]urea is sourced from PubChem (CID 124872443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).