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

C17H27ClN2O — CID 12985368

IUPAC1-[(2R)-1-chloropropan-2-yl]-3-(4-heptylphenyl)urea
SMILESCCCCCCCc1ccc(NC(=O)N[C@H](C)CCl)cc1
InChIInChI=1S/C17H27ClN2O/c1-3-4-5-6-7-8-15-9-11-16(12-10-15)20-17(21)19-14(2)13-18/h9-12,14H,3-8,13H2,1-2H3,(H2,19,20,21)/t14-/m1/s1
InChIKeyHCISDHFCZNNNGF-CQSZACIVSA-N
MW310.87 g/mol
LogP4.95
Rot. Bonds9

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

1-[(2R)-1-chloropropan-2-yl]-3-(4-heptylphenyl)urea (PubChem CID 12985368) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 1-[(2R)-1-chloropropan-2-yl]-3-(4-heptylphenyl)urea.

Molecular Properties

Compound Name1-[(2R)-1-chloropropan-2-yl]-3-(4-heptylphenyl)urea
PubChem CID12985368
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name1-[(2R)-1-chloropropan-2-yl]-3-(4-heptylphenyl)urea
SMILESCCCCCCCc1ccc(NC(=O)N[C@H](C)CCl)cc1
InChIInChI=1S/C17H27ClN2O/c1-3-4-5-6-7-8-15-9-11-16(12-10-15)20-17(21)19-14(2)13-18/h9-12,14H,3-8,13H2,1-2H3,(H2,19,20,21)/t14-/m1/s1
InChIKeyHCISDHFCZNNNGF-CQSZACIVSA-N
XLogP4.95
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 17279678
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CID 142021842
1-[bis(4-bromophenyl)methyl]-3-(4-hexylphenyl)urea
CID 11628084
1-(4-hydroxyphenyl)-3-octatriacontan-2-ylurea
CID 70999279
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CID 7660335
N'-(4-dodecylphenyl)oxamide
CID 118096540
1-(4-tert-butylphenyl)-3-[(2R)-1-chloropropan-2-yl]urea
CID 11380177
4-chloro-N-(4-heptylphenyl)-3-oxobutanamide
CID 86085625
1-(2-bromoethyl)-3-(4-heptylphenyl)urea
CID 86013146
N-(4-heptylphenyl)heptanamide
CID 101077737
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CID 15020210

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-chloropropan-2-yl]-3-(4-heptylphenyl)urea?
The IUPAC name of 1-[(2R)-1-chloropropan-2-yl]-3-(4-heptylphenyl)urea (CID 12985368) is 1-[(2R)-1-chloropropan-2-yl]-3-(4-heptylphenyl)urea.
What is the SMILES notation for 1-[(2R)-1-chloropropan-2-yl]-3-(4-heptylphenyl)urea?
The canonical SMILES for 1-[(2R)-1-chloropropan-2-yl]-3-(4-heptylphenyl)urea is CCCCCCCc1ccc(NC(=O)N[C@H](C)CCl)cc1.
What is the InChIKey of 1-[(2R)-1-chloropropan-2-yl]-3-(4-heptylphenyl)urea?
The InChIKey is HCISDHFCZNNNGF-CQSZACIVSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-3-4-5-6-7-8-15-9-11-16(12-10-15)20-17(21)19-14(2)13-18/h9-12,14H,3-8,13H2,1-2H3,(H2,19,20,21)/t14-/m1/s1.
What are the key properties of 1-[(2R)-1-chloropropan-2-yl]-3-(4-heptylphenyl)urea?
1-[(2R)-1-chloropropan-2-yl]-3-(4-heptylphenyl)urea has a molecular weight of 310.87 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-chloropropan-2-yl]-3-(4-heptylphenyl)urea is sourced from PubChem (CID 12985368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).