1-(2-chloro-6-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea

C27H37ClN4O2 — CID 71017709

IUPAC1-(2-chloro-6-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea
SMILESCc1cccc(Cl)c1NC(=O)NC1CCC(N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIInChI=1S/C27H37ClN4O2/c1-19(2)34-25-10-5-4-9-24(25)32-17-15-31(16-18-32)22-13-11-21(12-14-22)29-27(33)30-26-20(3)7-6-8-23(26)28/h4-10,19,21-22H,11-18H2,1-3H3,(H2,29,30,33)
InChIKeyIBLMHCDAMYSDHX-UHFFFAOYSA-N
MW485.07 g/mol
LogP5.69
Rot. Bonds6

About 1-(2-chloro-6-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea

1-(2-chloro-6-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea (PubChem CID 71017709) has the molecular formula C27H37ClN4O2 and a molecular weight of 485.07 g/mol. Its IUPAC name is 1-(2-chloro-6-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea.

Molecular Properties

Compound Name1-(2-chloro-6-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea
PubChem CID71017709
Molecular FormulaC27H37ClN4O2
Molecular Weight485.07 g/mol
Exact Mass484.26
IUPAC Name1-(2-chloro-6-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea
SMILESCc1cccc(Cl)c1NC(=O)NC1CCC(N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIInChI=1S/C27H37ClN4O2/c1-19(2)34-25-10-5-4-9-24(25)32-17-15-31(16-18-32)22-13-11-21(12-14-22)29-27(33)30-26-20(3)7-6-8-23(26)28/h4-10,19,21-22H,11-18H2,1-3H3,(H2,29,30,33)
InChIKeyIBLMHCDAMYSDHX-UHFFFAOYSA-N
XLogP5.69
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.07
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(2-chloro-6-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea with MolForge

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Related Compounds

Bx 471
CID 5311124
BX-471 free base
CID 512282
1-(2-(2-((2R,5S)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-1-yl)-2-oxoethoxy)-5-chlorophenyl)-3-(2-aminoethyl)urea
CID 12112109
N-Benzyl-6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine-4-carboxamide
CID 16017969
N-Benzyl-6-chloro-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine-4-carboxamide
CID 16018003
6-chloro-2-ethyl-N-(4-methylbenzyl)-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide
CID 16018021
6-chloro-2-ethyl-N-(3-methoxybenzyl)-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide
CID 16018023
6-chloro-2-ethyl-N-(4-fluorobenzyl)-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide
CID 16018025
3-{2-[4-(5-Chloro-2-methylphenyl)piperazin-1-YL]ethyl}-1-(4-ethoxyphenyl)urea
CID 15989693
1-(4-(4-(2-Isopropoxyphenyl)piperazin-1-yl)cyclohexyl)-3-(2-methoxyphenyl)urea
CID 16040907
1-(3-Fluorobenzyl)-3-(4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)urea
CID 16041091
1-(2-Chlorophenyl)-3-(4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)urea
CID 16041263

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea?
The IUPAC name of 1-(2-chloro-6-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea (CID 71017709) is 1-(2-chloro-6-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea.
What is the SMILES notation for 1-(2-chloro-6-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea?
The canonical SMILES for 1-(2-chloro-6-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea is Cc1cccc(Cl)c1NC(=O)NC1CCC(N2CCN(c3ccccc3OC(C)C)CC2)CC1.
What is the InChIKey of 1-(2-chloro-6-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea?
The InChIKey is IBLMHCDAMYSDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN4O2/c1-19(2)34-25-10-5-4-9-24(25)32-17-15-31(16-18-32)22-13-11-21(12-14-22)29-27(33)30-26-20(3)7-6-8-23(26)28/h4-10,19,21-22H,11-18H2,1-3H3,(H2,29,30,33).
What are the key properties of 1-(2-chloro-6-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea?
1-(2-chloro-6-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea has a molecular weight of 485.07 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea is sourced from PubChem (CID 71017709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).