3-cyclohexyl-1-[2-(3-methoxyphenyl)ethyl]-1-[[2-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]urea

C34H44N4O2 — CID 44571939

IUPAC3-cyclohexyl-1-[2-(3-methoxyphenyl)ethyl]-1-[[2-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]urea
SMILESCOc1cccc(CCN(Cc2ccccc2-c2ccc(CN3CCNCC3)cc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C34H44N4O2/c1-40-32-12-7-8-27(24-32)18-21-38(34(39)36-31-10-3-2-4-11-31)26-30-9-5-6-13-33(30)29-16-14-28(15-17-29)25-37-22-19-35-20-23-37/h5-9,12-17,24,31,35H,2-4,10-11,18-23,25-26H2,1H3,(H,36,39)
InChIKeyYRKPZNQKOBPXHN-UHFFFAOYSA-N
MW540.75 g/mol
LogP5.85
Rot. Bonds10

About 3-cyclohexyl-1-[2-(3-methoxyphenyl)ethyl]-1-[[2-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]urea

3-cyclohexyl-1-[2-(3-methoxyphenyl)ethyl]-1-[[2-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]urea (PubChem CID 44571939) has the molecular formula C34H44N4O2 and a molecular weight of 540.75 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-(3-methoxyphenyl)ethyl]-1-[[2-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]urea.

Molecular Properties

Compound Name3-cyclohexyl-1-[2-(3-methoxyphenyl)ethyl]-1-[[2-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]urea
PubChem CID44571939
Molecular FormulaC34H44N4O2
Molecular Weight540.75 g/mol
Exact Mass540.35
IUPAC Name3-cyclohexyl-1-[2-(3-methoxyphenyl)ethyl]-1-[[2-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]urea
SMILESCOc1cccc(CCN(Cc2ccccc2-c2ccc(CN3CCNCC3)cc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C34H44N4O2/c1-40-32-12-7-8-27(24-32)18-21-38(34(39)36-31-10-3-2-4-11-31)26-30-9-5-6-13-33(30)29-16-14-28(15-17-29)25-37-22-19-35-20-23-37/h5-9,12-17,24,31,35H,2-4,10-11,18-23,25-26H2,1H3,(H,36,39)
InChIKeyYRKPZNQKOBPXHN-UHFFFAOYSA-N
XLogP5.85
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.75
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 22195059
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1-[[3-(4-chlorophenoxy)phenyl]methyl]-3-cyclohexyl-1-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 42700123
3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-N-cyclohexylpropanamide
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N-cyclohexyl-2-(3-methoxyphenyl)acetamide
CID 16618770
1-cyclopentyl-3-[1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidin-3-yl]urea
CID 134802563
1-[[2-(3-methoxyphenyl)phenyl]methyl]piperazine
CID 91111204
(2S)-2-[3-(2-chlorophenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100511028
1-[[4-[2-(3-methoxyphenoxy)ethyl]phenyl]methyl]piperazine
CID 67327483
1-[4-(3-methoxyphenyl)butyl]piperazine
CID 94267853
3-(3-methoxyphenyl)-N-piperidin-4-ylpropanamide
CID 119389634
N-cyclooctyl-2-[(3-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 3585145

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[2-(3-methoxyphenyl)ethyl]-1-[[2-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]urea?
The IUPAC name of 3-cyclohexyl-1-[2-(3-methoxyphenyl)ethyl]-1-[[2-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]urea (CID 44571939) is 3-cyclohexyl-1-[2-(3-methoxyphenyl)ethyl]-1-[[2-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]urea.
What is the SMILES notation for 3-cyclohexyl-1-[2-(3-methoxyphenyl)ethyl]-1-[[2-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]urea?
The canonical SMILES for 3-cyclohexyl-1-[2-(3-methoxyphenyl)ethyl]-1-[[2-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]urea is COc1cccc(CCN(Cc2ccccc2-c2ccc(CN3CCNCC3)cc2)C(=O)NC2CCCCC2)c1.
What is the InChIKey of 3-cyclohexyl-1-[2-(3-methoxyphenyl)ethyl]-1-[[2-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]urea?
The InChIKey is YRKPZNQKOBPXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N4O2/c1-40-32-12-7-8-27(24-32)18-21-38(34(39)36-31-10-3-2-4-11-31)26-30-9-5-6-13-33(30)29-16-14-28(15-17-29)25-37-22-19-35-20-23-37/h5-9,12-17,24,31,35H,2-4,10-11,18-23,25-26H2,1H3,(H,36,39).
What are the key properties of 3-cyclohexyl-1-[2-(3-methoxyphenyl)ethyl]-1-[[2-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]urea?
3-cyclohexyl-1-[2-(3-methoxyphenyl)ethyl]-1-[[2-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]urea has a molecular weight of 540.75 g/mol, XLogP of 5.85, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[2-(3-methoxyphenyl)ethyl]-1-[[2-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]urea is sourced from PubChem (CID 44571939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).