1-[1-(4-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]urea

C21H27ClN4O — CID 55695945

IUPAC1-[1-(4-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]urea
SMILESCCN1CCN(c2ccccc2NC(=O)NC(C)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H27ClN4O/c1-3-25-12-14-26(15-13-25)20-7-5-4-6-19(20)24-21(27)23-16(2)17-8-10-18(22)11-9-17/h4-11,16H,3,12-15H2,1-2H3,(H2,23,24,27)
InChIKeyLDCQEEMFHIIFIW-UHFFFAOYSA-N
MW386.93 g/mol
LogP4.36
Rot. Bonds5

About 1-[1-(4-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]urea

1-[1-(4-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]urea (PubChem CID 55695945) has the molecular formula C21H27ClN4O and a molecular weight of 386.93 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]urea
PubChem CID55695945
Molecular FormulaC21H27ClN4O
Molecular Weight386.93 g/mol
Exact Mass386.19
IUPAC Name1-[1-(4-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]urea
SMILESCCN1CCN(c2ccccc2NC(=O)NC(C)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H27ClN4O/c1-3-25-12-14-26(15-13-25)20-7-5-4-6-19(20)24-21(27)23-16(2)17-8-10-18(22)11-9-17/h4-11,16H,3,12-15H2,1-2H3,(H2,23,24,27)
InChIKeyLDCQEEMFHIIFIW-UHFFFAOYSA-N
XLogP4.36
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.93
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-(4-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]-1-methylurea
CID 51945422
1-[2-(4-ethylpiperazin-1-yl)phenyl]-3-[(3S)-1-hydroxypentan-3-yl]urea
CID 95635525
1-[2-(4-ethylpiperazin-1-yl)phenyl]-3-[(3R)-1-hydroxypentan-3-yl]urea
CID 95635526
1-(2-chlorophenyl)-3-[1-(4-chlorophenyl)ethyl]urea
CID 17182401
(2S)-2-amino-N-[2-(4-ethylpiperazin-1-yl)phenyl]butanamide;trihydrochloride
CID 119901051
3-(4-chlorophenyl)sulfonyl-N-[2-(4-ethylpiperazin-1-yl)phenyl]propanamide
CID 55361022
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 8687213
N-[2-(4-ethylpiperazin-1-yl)phenyl]-2-(methylamino)acetamide
CID 119901038
N-[2-(4-ethylpiperazin-1-yl)phenyl]-2-(2-methylphenyl)acetamide
CID 17482833
3-amino-N-[2-(4-ethylpiperazin-1-yl)phenyl]-3-phenylpropanamide
CID 119954238
4-amino-N-[2-(4-ethylpiperazin-1-yl)phenyl]butanamide;trihydrochloride
CID 119901069
1-[2-(4-ethylpiperazin-1-yl)phenyl]-3-(oxan-4-yl)urea
CID 71940469

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-[1-(4-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]urea (CID 55695945) is 1-[1-(4-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-[1-(4-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-[1-(4-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]urea is CCN1CCN(c2ccccc2NC(=O)NC(C)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[1-(4-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]urea?
The InChIKey is LDCQEEMFHIIFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O/c1-3-25-12-14-26(15-13-25)20-7-5-4-6-19(20)24-21(27)23-16(2)17-8-10-18(22)11-9-17/h4-11,16H,3,12-15H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-[1-(4-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]urea?
1-[1-(4-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]urea has a molecular weight of 386.93 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 55695945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).