1-[(4-chlorophenyl)methyl]-1-hexan-2-yl-3-phenylurea

C20H25ClN2O — CID 143030440

IUPAC1-[(4-chlorophenyl)methyl]-1-hexan-2-yl-3-phenylurea
SMILESCCCCC(C)N(Cc1ccc(Cl)cc1)C(=O)Nc1ccccc1
InChIInChI=1S/C20H25ClN2O/c1-3-4-8-16(2)23(15-17-11-13-18(21)14-12-17)20(24)22-19-9-6-5-7-10-19/h5-7,9-14,16H,3-4,8,15H2,1-2H3,(H,22,24)
InChIKeyDCWIPRVFPBYPDC-UHFFFAOYSA-N
MW344.89 g/mol
LogP5.95
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-1-hexan-2-yl-3-phenylurea

1-[(4-chlorophenyl)methyl]-1-hexan-2-yl-3-phenylurea (PubChem CID 143030440) has the molecular formula C20H25ClN2O and a molecular weight of 344.89 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-1-hexan-2-yl-3-phenylurea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-1-hexan-2-yl-3-phenylurea
PubChem CID143030440
Molecular FormulaC20H25ClN2O
Molecular Weight344.89 g/mol
Exact Mass344.17
IUPAC Name1-[(4-chlorophenyl)methyl]-1-hexan-2-yl-3-phenylurea
SMILESCCCCC(C)N(Cc1ccc(Cl)cc1)C(=O)Nc1ccccc1
InChIInChI=1S/C20H25ClN2O/c1-3-4-8-16(2)23(15-17-11-13-18(21)14-12-17)20(24)22-19-9-6-5-7-10-19/h5-7,9-14,16H,3-4,8,15H2,1-2H3,(H,22,24)
InChIKeyDCWIPRVFPBYPDC-UHFFFAOYSA-N
XLogP5.95
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.89
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-benzyl-3-(3-chlorophenyl)-1-[5-(diethylamino)pentan-2-yl]urea
CID 42695687
(2S)-2-[benzyl-[(4-chlorophenyl)carbamoyl]amino]-3-methylbutanoic acid
CID 11792903
1-benzyl-3-(4-chlorophenyl)-1-(1-cyclopropylethyl)urea
CID 550184
1-benzyl-3-phenyl-1-propan-2-ylurea;ethane
CID 160933231
1-benzyl-3-(3,4-dichlorophenyl)-1-[5-(diethylamino)pentan-2-yl]urea
CID 42695686
1-butan-2-yl-1-[(4-chlorophenyl)methyl]-3-phenylthiourea
CID 13018270
1-[[3-(4-chlorophenoxy)phenyl]methyl]-1-[5-(diethylamino)pentan-2-yl]-3-(4-ethylphenyl)urea
CID 42700392
N-butyl-2-[[2-(4-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-2-phenylacetamide
CID 133237738
1-benzyl-3-phenyl-1-(1-phenylhex-1-yn-3-yl)urea
CID 53388250
3-(3-chlorophenyl)-1-(1-phenylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 42696051
1-[(4-chlorophenyl)methyl]-1-cyclopentyl-3-phenylurea
CID 67700978
N-butyl-2-[(4-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide
CID 132706192

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-1-hexan-2-yl-3-phenylurea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-1-hexan-2-yl-3-phenylurea (CID 143030440) is 1-[(4-chlorophenyl)methyl]-1-hexan-2-yl-3-phenylurea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-1-hexan-2-yl-3-phenylurea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-1-hexan-2-yl-3-phenylurea is CCCCC(C)N(Cc1ccc(Cl)cc1)C(=O)Nc1ccccc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-1-hexan-2-yl-3-phenylurea?
The InChIKey is DCWIPRVFPBYPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O/c1-3-4-8-16(2)23(15-17-11-13-18(21)14-12-17)20(24)22-19-9-6-5-7-10-19/h5-7,9-14,16H,3-4,8,15H2,1-2H3,(H,22,24).
What are the key properties of 1-[(4-chlorophenyl)methyl]-1-hexan-2-yl-3-phenylurea?
1-[(4-chlorophenyl)methyl]-1-hexan-2-yl-3-phenylurea has a molecular weight of 344.89 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-1-hexan-2-yl-3-phenylurea is sourced from PubChem (CID 143030440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).