1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea

C20H24Cl2N4O — CID 51945516

IUPAC1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
SMILESC[C@@H](NC(=O)Nc1ccc(N2CCN(C)CC2)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H24Cl2N4O/c1-14(18-8-3-15(21)13-19(18)22)23-20(27)24-16-4-6-17(7-5-16)26-11-9-25(2)10-12-26/h3-8,13-14H,9-12H2,1-2H3,(H2,23,24,27)/t14-/m1/s1
InChIKeyKWKHMMLKGOERDE-CQSZACIVSA-N
MW407.35 g/mol
LogP4.63
Rot. Bonds4

About 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea

1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea (PubChem CID 51945516) has the molecular formula C20H24Cl2N4O and a molecular weight of 407.35 g/mol. Its IUPAC name is 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
PubChem CID51945516
Molecular FormulaC20H24Cl2N4O
Molecular Weight407.35 g/mol
Exact Mass406.13
IUPAC Name1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
SMILESC[C@@H](NC(=O)Nc1ccc(N2CCN(C)CC2)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H24Cl2N4O/c1-14(18-8-3-15(21)13-19(18)22)23-20(27)24-16-4-6-17(7-5-16)26-11-9-25(2)10-12-26/h3-8,13-14H,9-12H2,1-2H3,(H2,23,24,27)/t14-/m1/s1
InChIKeyKWKHMMLKGOERDE-CQSZACIVSA-N
XLogP4.63
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dichlorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 30857739
(2R)-2-(2,4-dichlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 1293927
1-[(2,4-dichlorophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxamide
CID 53284614
2-(2,5-dichlorophenyl)sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 30857693
5-chloro-2-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 26709129
2,4-dichloro-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzamide
CID 112502708
methyl 3-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoylamino]butanoate
CID 4900081
1-[1-(2,4-dichlorophenyl)ethyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]urea
CID 67053166
4-[4-[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]piperazin-1-yl]benzamide
CID 86969617
1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 2768327
(2S)-2-(4-chloro-2-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 25336134
2-(4-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 17419365

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea (CID 51945516) is 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea is C[C@@H](NC(=O)Nc1ccc(N2CCN(C)CC2)cc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The InChIKey is KWKHMMLKGOERDE-CQSZACIVSA-N. The full InChI is InChI=1S/C20H24Cl2N4O/c1-14(18-8-3-15(21)13-19(18)22)23-20(27)24-16-4-6-17(7-5-16)26-11-9-25(2)10-12-26/h3-8,13-14H,9-12H2,1-2H3,(H2,23,24,27)/t14-/m1/s1.
What are the key properties of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea has a molecular weight of 407.35 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 51945516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).