(4-chlorophenyl)-[1-(2-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]carbamic acid

C25H30Cl2N4O3 — CID 67163732

IUPAC(4-chlorophenyl)-[1-(2-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]carbamic acid
SMILESCN1CCN(C2CCN(C(=O)C(c3ccccc3Cl)N(C(=O)O)c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C25H30Cl2N4O3/c1-28-14-16-29(17-15-28)19-10-12-30(13-11-19)24(32)23(21-4-2-3-5-22(21)27)31(25(33)34)20-8-6-18(26)7-9-20/h2-9,19,23H,10-17H2,1H3,(H,33,34)
InChIKeyMMVLIPLWFPTQSP-UHFFFAOYSA-N
MW505.45 g/mol
LogP4.46
Rot. Bonds5

About (4-chlorophenyl)-[1-(2-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]carbamic acid

(4-chlorophenyl)-[1-(2-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]carbamic acid (PubChem CID 67163732) has the molecular formula C25H30Cl2N4O3 and a molecular weight of 505.45 g/mol. Its IUPAC name is (4-chlorophenyl)-[1-(2-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Name(4-chlorophenyl)-[1-(2-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]carbamic acid
PubChem CID67163732
Molecular FormulaC25H30Cl2N4O3
Molecular Weight505.45 g/mol
Exact Mass504.17
IUPAC Name(4-chlorophenyl)-[1-(2-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]carbamic acid
SMILESCN1CCN(C2CCN(C(=O)C(c3ccccc3Cl)N(C(=O)O)c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C25H30Cl2N4O3/c1-28-14-16-29(17-15-28)19-10-12-30(13-11-19)24(32)23(21-4-2-3-5-22(21)27)31(25(33)34)20-8-6-18(26)7-9-20/h2-9,19,23H,10-17H2,1H3,(H,33,34)
InChIKeyMMVLIPLWFPTQSP-UHFFFAOYSA-N
XLogP4.46
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.45
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chlorophenyl)-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 3824852
(3-chlorophenyl)-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid
CID 17369257
(2R)-2-(dimethylamino)-1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 97192808
(2S)-2-(dimethylamino)-2-(2-fluorophenyl)-1-(4-thiomorpholin-4-ylpiperidin-1-yl)ethanone
CID 97206351
(2S)-2-(dimethylamino)-2-(2-fluorophenyl)-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone
CID 97196934
[(1R)-1-(2-chlorophenyl)-2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl] N-(4-chlorophenyl)carbamate;2,2,2-trifluoroacetic acid
CID 11353939
1-(4-chlorophenyl)-3-[(1R)-1-(4-hydroxyphenyl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]urea;bis(2,2,2-trifluoroacetic acid)
CID 11262613
(2R)-2-(dimethylamino)-2-(2-methylphenyl)-1-(4-thiomorpholin-4-ylpiperidin-1-yl)ethanone
CID 97192752
2-(dimethylamino)-2-(2-fluorophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 146388962
(2S)-1-[4-(azepan-1-yl)piperidin-1-yl]-2-(2-fluorophenyl)-2-hydroxyethanone
CID 125171393
N-[(2S)-1-(4-benzoylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 25496758
2-(2-chlorophenyl)-1-[4-(1-methylpiperidin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 138382667

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[1-(2-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]carbamic acid?
The IUPAC name of (4-chlorophenyl)-[1-(2-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]carbamic acid (CID 67163732) is (4-chlorophenyl)-[1-(2-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]carbamic acid.
What is the SMILES notation for (4-chlorophenyl)-[1-(2-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]carbamic acid?
The canonical SMILES for (4-chlorophenyl)-[1-(2-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]carbamic acid is CN1CCN(C2CCN(C(=O)C(c3ccccc3Cl)N(C(=O)O)c3ccc(Cl)cc3)CC2)CC1.
What is the InChIKey of (4-chlorophenyl)-[1-(2-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]carbamic acid?
The InChIKey is MMVLIPLWFPTQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N4O3/c1-28-14-16-29(17-15-28)19-10-12-30(13-11-19)24(32)23(21-4-2-3-5-22(21)27)31(25(33)34)20-8-6-18(26)7-9-20/h2-9,19,23H,10-17H2,1H3,(H,33,34).
What are the key properties of (4-chlorophenyl)-[1-(2-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]carbamic acid?
(4-chlorophenyl)-[1-(2-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]carbamic acid has a molecular weight of 505.45 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[1-(2-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 67163732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).