1-[1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-1-methylurea

C26H32Cl3N5O2 — CID 78121032

IUPAC1-[1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-1-methylurea
SMILESCC(Nc1cc(N2CCC(C(=O)N3CCC(N(C)C(N)=O)C3)CC2)ccc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H32Cl3N5O2/c1-16(21-5-3-18(27)13-23(21)29)31-24-14-19(4-6-22(24)28)33-10-7-17(8-11-33)25(35)34-12-9-20(15-34)32(2)26(30)36/h3-6,13-14,16-17,20,31H,7-12,15H2,1-2H3,(H2,30,36)
InChIKeyIGEPCICYJVQYOZ-UHFFFAOYSA-N
MW552.93 g/mol
LogP5.65
Rot. Bonds6

About 1-[1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-1-methylurea

1-[1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-1-methylurea (PubChem CID 78121032) has the molecular formula C26H32Cl3N5O2 and a molecular weight of 552.93 g/mol. Its IUPAC name is 1-[1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-1-methylurea.

Molecular Properties

Compound Name1-[1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-1-methylurea
PubChem CID78121032
Molecular FormulaC26H32Cl3N5O2
Molecular Weight552.93 g/mol
Exact Mass551.16
IUPAC Name1-[1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-1-methylurea
SMILESCC(Nc1cc(N2CCC(C(=O)N3CCC(N(C)C(N)=O)C3)CC2)ccc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H32Cl3N5O2/c1-16(21-5-3-18(27)13-23(21)29)31-24-14-19(4-6-22(24)28)33-10-7-17(8-11-33)25(35)34-12-9-20(15-34)32(2)26(30)36/h3-6,13-14,16-17,20,31H,7-12,15H2,1-2H3,(H2,30,36)
InChIKeyIGEPCICYJVQYOZ-UHFFFAOYSA-N
XLogP5.65
TPSA81.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.93
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
methyl 1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 126578858
1-[3-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone
CID 126578490
2-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-piperidin-1-ylaniline
CID 141364021
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
[4-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]cyclohexyl]-morpholin-4-ylmethanone
CID 130460367
(3R)-3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidine-1-carboxamide
CID 134602009
(3S)-3-[(3S)-4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]-3-methylpiperazin-1-yl]cyclohexane-1-carboxylic acid
CID 164795165
[3-[4-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazin-1-yl]cyclohexyl]methanol
CID 86689053
trans-(1R,3R)-3-[4-[4-chloro-3-[1-(2-chloro-4-methylphenyl)ethylamino]phenyl]piperazin-1-yl]cyclohexane-1-carboxamide
CID 165109769

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-1-methylurea?
The IUPAC name of 1-[1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-1-methylurea (CID 78121032) is 1-[1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-1-methylurea.
What is the SMILES notation for 1-[1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-1-methylurea?
The canonical SMILES for 1-[1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-1-methylurea is CC(Nc1cc(N2CCC(C(=O)N3CCC(N(C)C(N)=O)C3)CC2)ccc1Cl)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-1-methylurea?
The InChIKey is IGEPCICYJVQYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl3N5O2/c1-16(21-5-3-18(27)13-23(21)29)31-24-14-19(4-6-22(24)28)33-10-7-17(8-11-33)25(35)34-12-9-20(15-34)32(2)26(30)36/h3-6,13-14,16-17,20,31H,7-12,15H2,1-2H3,(H2,30,36).
What are the key properties of 1-[1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-1-methylurea?
1-[1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-1-methylurea has a molecular weight of 552.93 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-1-methylurea is sourced from PubChem (CID 78121032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).