1-(4-tert-butylphenyl)-3-[(2S)-1-chlorobutan-2-yl]urea

C15H23ClN2O — CID 11323536

IUPAC1-(4-tert-butylphenyl)-3-[(2S)-1-chlorobutan-2-yl]urea
SMILESCC[C@@H](CCl)NC(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H23ClN2O/c1-5-12(10-16)17-14(19)18-13-8-6-11(7-9-13)15(2,3)4/h6-9,12H,5,10H2,1-4H3,(H2,17,18,19)/t12-/m0/s1
InChIKeyGRCFWNDTKTXPDV-LBPRGKRZSA-N
MW282.81 g/mol
LogP4.12
Rot. Bonds4

About 1-(4-tert-butylphenyl)-3-[(2S)-1-chlorobutan-2-yl]urea

1-(4-tert-butylphenyl)-3-[(2S)-1-chlorobutan-2-yl]urea (PubChem CID 11323536) has the molecular formula C15H23ClN2O and a molecular weight of 282.81 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[(2S)-1-chlorobutan-2-yl]urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[(2S)-1-chlorobutan-2-yl]urea
PubChem CID11323536
Molecular FormulaC15H23ClN2O
Molecular Weight282.81 g/mol
Exact Mass282.15
IUPAC Name1-(4-tert-butylphenyl)-3-[(2S)-1-chlorobutan-2-yl]urea
SMILESCC[C@@H](CCl)NC(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H23ClN2O/c1-5-12(10-16)17-14(19)18-13-8-6-11(7-9-13)15(2,3)4/h6-9,12H,5,10H2,1-4H3,(H2,17,18,19)/t12-/m0/s1
InChIKeyGRCFWNDTKTXPDV-LBPRGKRZSA-N
XLogP4.12
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.81
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tert-butylphenyl)-3-[(2R)-1-chloropropan-2-yl]urea
CID 11380177
1-(4-tert-butylphenyl)-3-(chloromethyl)urea
CID 142021832
1-(4-tert-butylphenyl)-3-[(2S)-4-hydroxybutan-2-yl]urea
CID 86702389
1-(4-tert-butylphenyl)-3-(4-ethylphenyl)urea
CID 58441349
1-hexan-3-yl-3-(4-methylphenyl)urea
CID 134360432
1-(4-butylphenyl)-3-pentan-3-ylurea
CID 17279678
1-(4-chlorophenyl)-3-[(3R)-1-[(4-chlorophenyl)carbamoylamino]pentan-3-yl]urea
CID 40625211
1-(4-tert-butylphenyl)-3-(4-ethoxyphenyl)urea
CID 108874354
tert-butyl (3S)-3-[(4-tert-butylphenyl)carbamoylamino]butanoate
CID 67989065
1-(4-ethylphenyl)-3-(1-hydroxypentan-3-yl)urea
CID 111452689
1-(4-tert-butylphenyl)-3-[1-[ethynyl(dimethyl)silyl]propan-2-yl]urea
CID 141151716
1-(4-tert-butylphenyl)-3-(1-hydroxy-2-methylbutan-2-yl)urea
CID 71924647

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[(2S)-1-chlorobutan-2-yl]urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[(2S)-1-chlorobutan-2-yl]urea (CID 11323536) is 1-(4-tert-butylphenyl)-3-[(2S)-1-chlorobutan-2-yl]urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[(2S)-1-chlorobutan-2-yl]urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[(2S)-1-chlorobutan-2-yl]urea is CC[C@@H](CCl)NC(=O)Nc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[(2S)-1-chlorobutan-2-yl]urea?
The InChIKey is GRCFWNDTKTXPDV-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23ClN2O/c1-5-12(10-16)17-14(19)18-13-8-6-11(7-9-13)15(2,3)4/h6-9,12H,5,10H2,1-4H3,(H2,17,18,19)/t12-/m0/s1.
What are the key properties of 1-(4-tert-butylphenyl)-3-[(2S)-1-chlorobutan-2-yl]urea?
1-(4-tert-butylphenyl)-3-[(2S)-1-chlorobutan-2-yl]urea has a molecular weight of 282.81 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[(2S)-1-chlorobutan-2-yl]urea is sourced from PubChem (CID 11323536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).