methyl 1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]piperidine-4-carboxylate

C27H32Cl3N3O3 — CID 126578858

IUPACmethyl 1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C2CCN(c3ccc(Cl)c(NC(C)c4ccc(Cl)cc4Cl)c3)CC2)CC1
InChIInChI=1S/C27H32Cl3N3O3/c1-17(22-5-3-20(28)15-24(22)30)31-25-16-21(4-6-23(25)29)32-11-7-18(8-12-32)26(34)33-13-9-19(10-14-33)27(35)36-2/h3-6,15-19,31H,7-14H2,1-2H3
InChIKeyFUBOWNHXVRDNRA-UHFFFAOYSA-N
MW552.93 g/mol
LogP6.45
Rot. Bonds6

About methyl 1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]piperidine-4-carboxylate

methyl 1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]piperidine-4-carboxylate (PubChem CID 126578858) has the molecular formula C27H32Cl3N3O3 and a molecular weight of 552.93 g/mol. Its IUPAC name is methyl 1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]piperidine-4-carboxylate
PubChem CID126578858
Molecular FormulaC27H32Cl3N3O3
Molecular Weight552.93 g/mol
Exact Mass551.15
IUPAC Namemethyl 1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C2CCN(c3ccc(Cl)c(NC(C)c4ccc(Cl)cc4Cl)c3)CC2)CC1
InChIInChI=1S/C27H32Cl3N3O3/c1-17(22-5-3-20(28)15-24(22)30)31-25-16-21(4-6-23(25)29)32-11-7-18(8-12-32)26(34)33-13-9-19(10-14-33)27(35)36-2/h3-6,15-19,31H,7-14H2,1-2H3
InChIKeyFUBOWNHXVRDNRA-UHFFFAOYSA-N
XLogP6.45
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.93
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]piperidine-4-carboxylate with MolForge

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Related Compounds

N-[1-[1-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]-N-methylacetamide
CID 71582386
[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 78120910
1-[1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-1-methylurea
CID 78121032
2-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-piperidin-1-ylaniline
CID 141364021
1-[3-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone
CID 126578490
[4-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]cyclohexyl]-morpholin-4-ylmethanone
CID 130460367
3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperazin-1-yl]cyclohexane-1-carboxamide
CID 78120825
2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-(4-pyrrolidin-3-ylpiperidin-1-yl)aniline
CID 78120861
[3-[4-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazin-1-yl]cyclohexyl]methanol
CID 86689053
methyl 1-(3-chloro-4-methylphenyl)piperidine-4-carboxylate
CID 117028048
[4-[3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-methylsulfonylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 71581883
(3S)-3-[(3S)-4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]-3-methylpiperazin-1-yl]cyclohexane-1-carboxylic acid
CID 164795165

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]piperidine-4-carboxylate (CID 126578858) is methyl 1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)C2CCN(c3ccc(Cl)c(NC(C)c4ccc(Cl)cc4Cl)c3)CC2)CC1.
What is the InChIKey of methyl 1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]piperidine-4-carboxylate?
The InChIKey is FUBOWNHXVRDNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl3N3O3/c1-17(22-5-3-20(28)15-24(22)30)31-25-16-21(4-6-23(25)29)32-11-7-18(8-12-32)26(34)33-13-9-19(10-14-33)27(35)36-2/h3-6,15-19,31H,7-14H2,1-2H3.
What are the key properties of methyl 1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]piperidine-4-carboxylate?
methyl 1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]piperidine-4-carboxylate has a molecular weight of 552.93 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 126578858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).