1-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)urea

C27H32ClN3O3 — CID 24730796

IUPAC1-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)urea
SMILESCOc1ccc(C)cc1NC(=O)N(Cc1ccco1)C1CCN(CCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H32ClN3O3/c1-20-5-10-26(33-2)25(18-20)29-27(32)31(19-24-4-3-17-34-24)23-12-15-30(16-13-23)14-11-21-6-8-22(28)9-7-21/h3-10,17-18,23H,11-16,19H2,1-2H3,(H,29,32)
InChIKeyAIRBMFZRYDLZCD-UHFFFAOYSA-N
MW482.02 g/mol
LogP5.99
Rot. Bonds8

About 1-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)urea

1-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)urea (PubChem CID 24730796) has the molecular formula C27H32ClN3O3 and a molecular weight of 482.02 g/mol. Its IUPAC name is 1-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)urea.

Molecular Properties

Compound Name1-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)urea
PubChem CID24730796
Molecular FormulaC27H32ClN3O3
Molecular Weight482.02 g/mol
Exact Mass481.21
IUPAC Name1-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)urea
SMILESCOc1ccc(C)cc1NC(=O)N(Cc1ccco1)C1CCN(CCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H32ClN3O3/c1-20-5-10-26(33-2)25(18-20)29-27(32)31(19-24-4-3-17-34-24)23-12-15-30(16-13-23)14-11-21-6-8-22(28)9-7-21/h3-10,17-18,23H,11-16,19H2,1-2H3,(H,29,32)
InChIKeyAIRBMFZRYDLZCD-UHFFFAOYSA-N
XLogP5.99
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.02
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,4-dimethoxyphenyl)-1-(1-ethylpiperidin-4-yl)-1-(furan-2-ylmethyl)urea
CID 20908037
1-(2-methoxyethyl)-3-(2-methoxy-5-methylphenyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]urea
CID 24730828
3-(2-methoxy-5-methylphenyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]-1-(pyridin-3-ylmethyl)urea
CID 24730832
1-[(4-chlorophenyl)methyl]-N-(2-methoxy-5-methylphenyl)piperidine-4-carboxamide
CID 45015995
1-cyclopropyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(furan-2-ylmethyl)urea
CID 39977410
2-(furan-2-yl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 110690707
3-(5-chloro-2-methoxyphenyl)-1-cyclopropyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]urea
CID 60620419
4-[2-(4-fluorophenyl)ethyl]-N-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide
CID 113109129
1-(1-acetylpiperidin-4-yl)-3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)urea
CID 20908002
N-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-N-(cyclopropylmethyl)furan-2-carboxamide
CID 24731871
methyl 4-[[4-[(3-fluorophenyl)carbamoyl-(furan-2-ylmethyl)amino]piperidin-1-yl]methyl]benzoate
CID 24732237
3-[4-(furan-2-carbonyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 109030197

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)urea?
The IUPAC name of 1-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)urea (CID 24730796) is 1-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)urea.
What is the SMILES notation for 1-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)urea?
The canonical SMILES for 1-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)urea is COc1ccc(C)cc1NC(=O)N(Cc1ccco1)C1CCN(CCc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)urea?
The InChIKey is AIRBMFZRYDLZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O3/c1-20-5-10-26(33-2)25(18-20)29-27(32)31(19-24-4-3-17-34-24)23-12-15-30(16-13-23)14-11-21-6-8-22(28)9-7-21/h3-10,17-18,23H,11-16,19H2,1-2H3,(H,29,32).
What are the key properties of 1-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)urea?
1-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)urea has a molecular weight of 482.02 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)urea is sourced from PubChem (CID 24730796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).