3-(3,4-dichlorophenyl)-1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea

C28H33Cl2N3O2 — CID 159956103

IUPAC3-(3,4-dichlorophenyl)-1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea
SMILESC#CCCCN1CCC(N(Cc2ccccc2CC(=O)CC)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C28H33Cl2N3O2/c1-3-5-8-15-32-16-13-24(14-17-32)33(28(35)31-23-11-12-26(29)27(30)19-23)20-22-10-7-6-9-21(22)18-25(34)4-2/h1,6-7,9-12,19,24H,4-5,8,13-18,20H2,2H3,(H,31,35)
InChIKeyPWGNEDHKXFQWOV-UHFFFAOYSA-N
MW514.50 g/mol
LogP6.43
Rot. Bonds10

About 3-(3,4-dichlorophenyl)-1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea

3-(3,4-dichlorophenyl)-1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea (PubChem CID 159956103) has the molecular formula C28H33Cl2N3O2 and a molecular weight of 514.50 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea
PubChem CID159956103
Molecular FormulaC28H33Cl2N3O2
Molecular Weight514.50 g/mol
Exact Mass513.19
IUPAC Name3-(3,4-dichlorophenyl)-1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea
SMILESC#CCCCN1CCC(N(Cc2ccccc2CC(=O)CC)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C28H33Cl2N3O2/c1-3-5-8-15-32-16-13-24(14-17-32)33(28(35)31-23-11-12-26(29)27(30)19-23)20-22-10-7-6-9-21(22)18-25(34)4-2/h1,6-7,9-12,19,24H,4-5,8,13-18,20H2,2H3,(H,31,35)
InChIKeyPWGNEDHKXFQWOV-UHFFFAOYSA-N
XLogP6.43
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.50
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-1-[1-(3-cyanopropyl)piperidin-4-yl]-3-(3,4-dichlorophenyl)urea
CID 157332909
1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-1-(1-pent-4-ynylpiperidin-4-yl)urea;1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;methyl 2-[1-butyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-4-yl]acetate
CID 158736463
1-(1-benzylpiperidin-4-yl)-1-[(2-chlorophenyl)methyl]-3-(4-ethylphenyl)urea
CID 42702435
1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3-ethylphenyl)urea
CID 126711576
1-[(2-chlorophenyl)methyl]-1-cyclopentyl-3-phenylurea
CID 151779518
1-(1-benzoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(2-phenylsulfanylphenyl)urea;3-(3,4-dichlorophenyl)-1-[[2-(2-oxobut-3-enyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea;2,2-difluoro-N-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propanamide;2,2-difluoro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propanamide
CID 161135250
1-benzyl-1-(1-butylpiperidin-4-yl)-3-(2-chloro-5-methoxyphenyl)urea
CID 140907556
CID 59681144
CID 59681144
1-(3,4-dichlorophenyl)-3-[3-(4-phenylpiperidin-1-yl)propyl]urea
CID 110173334
3-(3-chloro-4-methylphenyl)-1-cyclopropyl-1-(pyridin-4-ylmethyl)urea
CID 24535898
5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-chloro-N-hydroxybenzeneamine oxide
CID 126711311
2-[cyclohexyl-[(3,4-dichlorophenyl)carbamoyl]amino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4571330

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea (CID 159956103) is 3-(3,4-dichlorophenyl)-1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea is C#CCCCN1CCC(N(Cc2ccccc2CC(=O)CC)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea?
The InChIKey is PWGNEDHKXFQWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2N3O2/c1-3-5-8-15-32-16-13-24(14-17-32)33(28(35)31-23-11-12-26(29)27(30)19-23)20-22-10-7-6-9-21(22)18-25(34)4-2/h1,6-7,9-12,19,24H,4-5,8,13-18,20H2,2H3,(H,31,35).
What are the key properties of 3-(3,4-dichlorophenyl)-1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea?
3-(3,4-dichlorophenyl)-1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea has a molecular weight of 514.50 g/mol, XLogP of 6.43, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-[[2-(2-oxobutyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)urea is sourced from PubChem (CID 159956103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).