1-(4-tert-butylphenyl)-3-[(2R)-1-chloropropan-2-yl]urea

C14H21ClN2O — CID 11380177

IUPAC1-(4-tert-butylphenyl)-3-[(2R)-1-chloropropan-2-yl]urea
SMILESC[C@H](CCl)NC(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H21ClN2O/c1-10(9-15)16-13(18)17-12-7-5-11(6-8-12)14(2,3)4/h5-8,10H,9H2,1-4H3,(H2,16,17,18)/t10-/m1/s1
InChIKeyJQBMQXBCNWNHSG-SNVBAGLBSA-N
MW268.79 g/mol
LogP3.73
Rot. Bonds3

About 1-(4-tert-butylphenyl)-3-[(2R)-1-chloropropan-2-yl]urea

1-(4-tert-butylphenyl)-3-[(2R)-1-chloropropan-2-yl]urea (PubChem CID 11380177) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[(2R)-1-chloropropan-2-yl]urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[(2R)-1-chloropropan-2-yl]urea
PubChem CID11380177
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name1-(4-tert-butylphenyl)-3-[(2R)-1-chloropropan-2-yl]urea
SMILESC[C@H](CCl)NC(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H21ClN2O/c1-10(9-15)16-13(18)17-12-7-5-11(6-8-12)14(2,3)4/h5-8,10H,9H2,1-4H3,(H2,16,17,18)/t10-/m1/s1
InChIKeyJQBMQXBCNWNHSG-SNVBAGLBSA-N
XLogP3.73
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 53.73
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-[(2S)-4-hydroxybutan-2-yl]urea
CID 86702389
1-(4-tert-butylphenyl)-3-[(2S)-1-chlorobutan-2-yl]urea
CID 11323536
tert-butyl (3S)-3-[(4-tert-butylphenyl)carbamoylamino]butanoate
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1-(4-tert-butylphenyl)-3-[1-[ethynyl(dimethyl)silyl]propan-2-yl]urea
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1-(1-chloropropan-2-yl)-3-(4-cyclohexylphenyl)urea
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1-[(2R)-1-chloropropan-2-yl]-3-(4-heptylphenyl)urea
CID 12985368
1-[(2S)-1-hydroxypropan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 51983515
1-(4-tert-butylphenyl)-3-(4-ethylphenyl)urea
CID 58441349
N-[3-[(1R)-1-[(4-tert-butylphenyl)carbamoylamino]ethyl]phenyl]acetamide
CID 51944255
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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[(2R)-1-chloropropan-2-yl]urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[(2R)-1-chloropropan-2-yl]urea (CID 11380177) is 1-(4-tert-butylphenyl)-3-[(2R)-1-chloropropan-2-yl]urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[(2R)-1-chloropropan-2-yl]urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[(2R)-1-chloropropan-2-yl]urea is C[C@H](CCl)NC(=O)Nc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[(2R)-1-chloropropan-2-yl]urea?
The InChIKey is JQBMQXBCNWNHSG-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-10(9-15)16-13(18)17-12-7-5-11(6-8-12)14(2,3)4/h5-8,10H,9H2,1-4H3,(H2,16,17,18)/t10-/m1/s1.
What are the key properties of 1-(4-tert-butylphenyl)-3-[(2R)-1-chloropropan-2-yl]urea?
1-(4-tert-butylphenyl)-3-[(2R)-1-chloropropan-2-yl]urea has a molecular weight of 268.79 g/mol, XLogP of 3.73, 3 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-[(2R)-1-chloropropan-2-yl]urea is sourced from PubChem (CID 11380177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).