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

C22H29ClN4O — CID 51945422

IUPAC1-[(1R)-1-(4-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]-1-methylurea
SMILESCCN1CCN(c2ccccc2NC(=O)N(C)[C@H](C)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H29ClN4O/c1-4-26-13-15-27(16-14-26)21-8-6-5-7-20(21)24-22(28)25(3)17(2)18-9-11-19(23)12-10-18/h5-12,17H,4,13-16H2,1-3H3,(H,24,28)/t17-/m1/s1
InChIKeyUFTODRSXDMBDJJ-QGZVFWFLSA-N
MW400.95 g/mol
LogP4.71
Rot. Bonds5

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

1-[(1R)-1-(4-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]-1-methylurea (PubChem CID 51945422) has the molecular formula C22H29ClN4O and a molecular weight of 400.95 g/mol. Its IUPAC name is 1-[(1R)-1-(4-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]-1-methylurea.

Molecular Properties

Compound Name1-[(1R)-1-(4-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]-1-methylurea
PubChem CID51945422
Molecular FormulaC22H29ClN4O
Molecular Weight400.95 g/mol
Exact Mass400.20
IUPAC Name1-[(1R)-1-(4-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]-1-methylurea
SMILESCCN1CCN(c2ccccc2NC(=O)N(C)[C@H](C)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H29ClN4O/c1-4-26-13-15-27(16-14-26)21-8-6-5-7-20(21)24-22(28)25(3)17(2)18-9-11-19(23)12-10-18/h5-12,17H,4,13-16H2,1-3H3,(H,24,28)/t17-/m1/s1
InChIKeyUFTODRSXDMBDJJ-QGZVFWFLSA-N
XLogP4.71
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(4-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]urea
CID 55695945
2-[1-(4-chlorophenyl)ethyl-methylamino]-N-(2-morpholin-4-ylphenyl)acetamide
CID 46573642
3-(4-chlorophenyl)sulfonyl-N-[2-(4-ethylpiperazin-1-yl)phenyl]propanamide
CID 55361022
(2S)-2-amino-N-[2-(4-ethylpiperazin-1-yl)phenyl]butanamide;trihydrochloride
CID 119901051
N-[2-(4-ethylpiperazin-1-yl)phenyl]-2-(methylamino)acetamide
CID 119901038
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-[(3S)-1-hydroxypentan-3-yl]urea
CID 95635525
1-[2-(4-ethylpiperazin-1-yl)phenyl]-3-[(3R)-1-hydroxypentan-3-yl]urea
CID 95635526
6-chloro-N-[2-(4-ethylpiperazin-1-yl)phenyl]-2H-chromene-3-carboxamide
CID 55441969
1-(3-chlorophenyl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]pyrazole-3-carboxamide
CID 55925377
N-[2-(4-ethylpiperazin-1-yl)phenyl]-2-(2-methylphenyl)acetamide
CID 17482833

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]-1-methylurea?
The IUPAC name of 1-[(1R)-1-(4-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]-1-methylurea (CID 51945422) is 1-[(1R)-1-(4-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]-1-methylurea.
What is the SMILES notation for 1-[(1R)-1-(4-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]-1-methylurea?
The canonical SMILES for 1-[(1R)-1-(4-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]-1-methylurea is CCN1CCN(c2ccccc2NC(=O)N(C)[C@H](C)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[(1R)-1-(4-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]-1-methylurea?
The InChIKey is UFTODRSXDMBDJJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H29ClN4O/c1-4-26-13-15-27(16-14-26)21-8-6-5-7-20(21)24-22(28)25(3)17(2)18-9-11-19(23)12-10-18/h5-12,17H,4,13-16H2,1-3H3,(H,24,28)/t17-/m1/s1.
What are the key properties of 1-[(1R)-1-(4-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]-1-methylurea?
1-[(1R)-1-(4-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]-1-methylurea has a molecular weight of 400.95 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]-1-methylurea is sourced from PubChem (CID 51945422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).