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

C54H74Cl2N8O6 — CID 157186810

IUPAC1-(3-chloro-4-methoxyphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea
SMILESCOc1ccc(NC(=O)NC2CCC(N3CCN(c4ccccc4OC(C)C)CC3)CC2)cc1Cl.COc1ccc(NC(=O)NC2CCC(N3CCN(c4ccccc4OC(C)C)CC3)CC2)cc1Cl
InChIInChI=1S/2C27H37ClN4O3/c2*1-19(2)35-26-7-5-4-6-24(26)32-16-14-31(15-17-32)22-11-8-20(9-12-22)29-27(33)30-21-10-13-25(34-3)23(28)18-21/h2*4-7,10,13,18-20,22H,8-9,11-12,14-17H2,1-3H3,(H2,29,30,33)
InChIKeyAPFGQDYIMVWFFX-UHFFFAOYSA-N
MW1002.14 g/mol
LogP10.78
Rot. Bonds14

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

1-(3-chloro-4-methoxyphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea (PubChem CID 157186810) has the molecular formula C54H74Cl2N8O6 and a molecular weight of 1002.14 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea
PubChem CID157186810
Molecular FormulaC54H74Cl2N8O6
Molecular Weight1002.14 g/mol
Exact Mass1000.51
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea
SMILESCOc1ccc(NC(=O)NC2CCC(N3CCN(c4ccccc4OC(C)C)CC3)CC2)cc1Cl.COc1ccc(NC(=O)NC2CCC(N3CCN(c4ccccc4OC(C)C)CC3)CC2)cc1Cl
InChIInChI=1S/2C27H37ClN4O3/c2*1-19(2)35-26-7-5-4-6-24(26)32-16-14-31(15-17-32)22-11-8-20(9-12-22)29-27(33)30-21-10-13-25(34-3)23(28)18-21/h2*4-7,10,13,18-20,22H,8-9,11-12,14-17H2,1-3H3,(H2,29,30,33)
InChIKeyAPFGQDYIMVWFFX-UHFFFAOYSA-N
XLogP10.78
TPSA132.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001002.14
LogP ≤ 510.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

1-(3-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea
CID 71017736
1-(2-chlorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea;bis(1-(3,4-difluorophenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea)
CID 160837591
1-(5-chloro-2-methoxyphenyl)-3-methylurea;1-cyclohexyl-4-(2-propan-2-yloxyphenyl)piperazine
CID 143389069
ethyl 4-[(3-chloro-4-methoxyphenyl)carbamoylamino]piperidine-1-carboxylate
CID 108989901
N-cyclopropyl-4-(2-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 113077668
N-(3-chloro-4-methoxyphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 2264838
N-cyclopropyl-5-[(2,4-dichlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 42757365
N-(3-chloro-4-methoxyphenyl)-2-phenyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetamide
CID 78899528
N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(2-methylpropanoylamino)benzamide
CID 42757134
1-(3-chloro-4-methoxyphenyl)-3-(4-pyrimidin-2-ylsulfanylcyclohexyl)urea
CID 175641897
N-(3-chloro-4-methoxyphenyl)-4-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 113113423
4-N-(3-chloro-4-methoxyphenyl)-1-N-cyclopropylbenzene-1,4-dicarboxamide
CID 109043380

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea (CID 157186810) is 1-(3-chloro-4-methoxyphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea is COc1ccc(NC(=O)NC2CCC(N3CCN(c4ccccc4OC(C)C)CC3)CC2)cc1Cl.COc1ccc(NC(=O)NC2CCC(N3CCN(c4ccccc4OC(C)C)CC3)CC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea?
The InChIKey is APFGQDYIMVWFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H37ClN4O3/c2*1-19(2)35-26-7-5-4-6-24(26)32-16-14-31(15-17-32)22-11-8-20(9-12-22)29-27(33)30-21-10-13-25(34-3)23(28)18-21/h2*4-7,10,13,18-20,22H,8-9,11-12,14-17H2,1-3H3,(H2,29,30,33).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea?
1-(3-chloro-4-methoxyphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea has a molecular weight of 1002.14 g/mol, XLogP of 10.78, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea is sourced from PubChem (CID 157186810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).