1-butyl-3-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]urea

C16H23ClN2O3 — CID 142667081

IUPAC1-butyl-3-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]urea
SMILESCCCCNC(=O)NC(CO)C(O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C16H23ClN2O3/c1-2-3-10-18-16(22)19-14(11-20)15(21)9-6-12-4-7-13(17)8-5-12/h4-9,14-15,20-21H,2-3,10-11H2,1H3,(H2,18,19,22)
InChIKeyANKGHJMEYIUNHL-UHFFFAOYSA-N
MW326.82 g/mol
LogP2.17
Rot. Bonds8

About 1-butyl-3-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]urea

1-butyl-3-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]urea (PubChem CID 142667081) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is 1-butyl-3-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]urea.

Molecular Properties

Compound Name1-butyl-3-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]urea
PubChem CID142667081
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Name1-butyl-3-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]urea
SMILESCCCCNC(=O)NC(CO)C(O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C16H23ClN2O3/c1-2-3-10-18-16(22)19-14(11-20)15(21)9-6-12-4-7-13(17)8-5-12/h4-9,14-15,20-21H,2-3,10-11H2,1H3,(H2,18,19,22)
InChIKeyANKGHJMEYIUNHL-UHFFFAOYSA-N
XLogP2.17
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-3-hexylurea
CID 142667075
1-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-3-dodecylurea
CID 142667082
1-(1,3-dihydroxy-5-phenylpent-4-en-2-yl)-3-hexylurea
CID 142667053
N-[(E,2S,3R)-1,3-dihydroxy-5-(4-methoxyphenyl)pent-4-en-2-yl]hexanamide
CID 10734555
N-[(2R,3S)-1,3-dihydroxy-5-(4-pentylphenyl)pent-4-en-2-yl]acetamide
CID 91326925
1-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-3-hexylurea
CID 10224348
tert-butyl N-[1,3-dihydroxy-5-(4-pentoxyphenyl)pent-4-en-2-yl]carbamate
CID 123419275
N-[(E,2S,3R)-1,3-dihydroxy-5-phenylpent-4-en-2-yl]acetamide
CID 10752241
1-[(E)-2-(4-chlorophenyl)ethenyl]-3-propylurea
CID 108908294
(E)-3-(4-chlorophenyl)-N-undecylprop-2-enamide
CID 6006406
3-(4-chlorophenyl)-N-decylprop-2-enamide
CID 4172877
N-[(E,2S,3R)-1,3-dihydroxy-5-(4-phenylphenyl)pent-4-en-2-yl]acetamide
CID 118714809

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]urea?
The IUPAC name of 1-butyl-3-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]urea (CID 142667081) is 1-butyl-3-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]urea.
What is the SMILES notation for 1-butyl-3-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]urea?
The canonical SMILES for 1-butyl-3-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]urea is CCCCNC(=O)NC(CO)C(O)C=Cc1ccc(Cl)cc1.
What is the InChIKey of 1-butyl-3-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]urea?
The InChIKey is ANKGHJMEYIUNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c1-2-3-10-18-16(22)19-14(11-20)15(21)9-6-12-4-7-13(17)8-5-12/h4-9,14-15,20-21H,2-3,10-11H2,1H3,(H2,18,19,22).
What are the key properties of 1-butyl-3-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]urea?
1-butyl-3-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]urea has a molecular weight of 326.82 g/mol, XLogP of 2.17, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]urea is sourced from PubChem (CID 142667081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).