(3,5-dichlorophenyl)methyl 4-[4-(3-methylimidazol-4-yl)anilino]piperidine-1-carboxylate

C23H24Cl2N4O2 — CID 167527968

IUPAC(3,5-dichlorophenyl)methyl 4-[4-(3-methylimidazol-4-yl)anilino]piperidine-1-carboxylate
SMILESCn1cncc1-c1ccc(NC2CCN(C(=O)OCc3cc(Cl)cc(Cl)c3)CC2)cc1
InChIInChI=1S/C23H24Cl2N4O2/c1-28-15-26-13-22(28)17-2-4-20(5-3-17)27-21-6-8-29(9-7-21)23(30)31-14-16-10-18(24)12-19(25)11-16/h2-5,10-13,15,21,27H,6-9,14H2,1H3
InChIKeyQVFOENBLLNVUGA-UHFFFAOYSA-N
MW459.38 g/mol
LogP5.61
Rot. Bonds5

About (3,5-dichlorophenyl)methyl 4-[4-(3-methylimidazol-4-yl)anilino]piperidine-1-carboxylate

(3,5-dichlorophenyl)methyl 4-[4-(3-methylimidazol-4-yl)anilino]piperidine-1-carboxylate (PubChem CID 167527968) has the molecular formula C23H24Cl2N4O2 and a molecular weight of 459.38 g/mol. Its IUPAC name is (3,5-dichlorophenyl)methyl 4-[4-(3-methylimidazol-4-yl)anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Name(3,5-dichlorophenyl)methyl 4-[4-(3-methylimidazol-4-yl)anilino]piperidine-1-carboxylate
PubChem CID167527968
Molecular FormulaC23H24Cl2N4O2
Molecular Weight459.38 g/mol
Exact Mass458.13
IUPAC Name(3,5-dichlorophenyl)methyl 4-[4-(3-methylimidazol-4-yl)anilino]piperidine-1-carboxylate
SMILESCn1cncc1-c1ccc(NC2CCN(C(=O)OCc3cc(Cl)cc(Cl)c3)CC2)cc1
InChIInChI=1S/C23H24Cl2N4O2/c1-28-15-26-13-22(28)17-2-4-20(5-3-17)27-21-6-8-29(9-7-21)23(30)31-14-16-10-18(24)12-19(25)11-16/h2-5,10-13,15,21,27H,6-9,14H2,1H3
InChIKeyQVFOENBLLNVUGA-UHFFFAOYSA-N
XLogP5.61
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.38
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3,5-dichlorophenyl)methyl 4-[4-(2-amino-1,3-thiazol-5-yl)anilino]piperidine-1-carboxylate
CID 167527944
(3,5-dichlorophenyl)methyl (3R)-3-(methylamino)pyrrolidine-1-carboxylate
CID 155931753
ethyl 4-(4-chloroanilino)piperidine-1-carboxylate
CID 2846949
(3,5-dichlorophenyl)methyl 4-[4-(1H-imidazol-5-yl)phenoxy]piperidine-1-carboxylate
CID 167527990
(3,5-dichlorophenyl)methyl 4-aminopiperidine-1-carboxylate;hydrochloride
CID 86722638
(3,5-dichlorophenyl)methyl 4-[[4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 167528010
(3,5-dichlorophenyl)methyl 3-(methylamino)azetidine-1-carboxylate
CID 155931886
ethyl 4-[4-(methoxymethyl)anilino]piperidine-1-carboxylate
CID 119050059
(3,5-dichlorophenyl)methyl 4-[2-[4-(1H-imidazol-5-yl)piperidin-1-yl]ethyl]piperazine-1-carboxylate
CID 167527967
(3,5-dichlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 86722683
(3,5-dichlorophenyl)methyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1-carboxylate
CID 86722673
(3,5-dichlorophenyl)methyl 4-[(6-hydroxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]piperazine-1-carboxylate
CID 152873710

Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)methyl 4-[4-(3-methylimidazol-4-yl)anilino]piperidine-1-carboxylate?
The IUPAC name of (3,5-dichlorophenyl)methyl 4-[4-(3-methylimidazol-4-yl)anilino]piperidine-1-carboxylate (CID 167527968) is (3,5-dichlorophenyl)methyl 4-[4-(3-methylimidazol-4-yl)anilino]piperidine-1-carboxylate.
What is the SMILES notation for (3,5-dichlorophenyl)methyl 4-[4-(3-methylimidazol-4-yl)anilino]piperidine-1-carboxylate?
The canonical SMILES for (3,5-dichlorophenyl)methyl 4-[4-(3-methylimidazol-4-yl)anilino]piperidine-1-carboxylate is Cn1cncc1-c1ccc(NC2CCN(C(=O)OCc3cc(Cl)cc(Cl)c3)CC2)cc1.
What is the InChIKey of (3,5-dichlorophenyl)methyl 4-[4-(3-methylimidazol-4-yl)anilino]piperidine-1-carboxylate?
The InChIKey is QVFOENBLLNVUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N4O2/c1-28-15-26-13-22(28)17-2-4-20(5-3-17)27-21-6-8-29(9-7-21)23(30)31-14-16-10-18(24)12-19(25)11-16/h2-5,10-13,15,21,27H,6-9,14H2,1H3.
What are the key properties of (3,5-dichlorophenyl)methyl 4-[4-(3-methylimidazol-4-yl)anilino]piperidine-1-carboxylate?
(3,5-dichlorophenyl)methyl 4-[4-(3-methylimidazol-4-yl)anilino]piperidine-1-carboxylate has a molecular weight of 459.38 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)methyl 4-[4-(3-methylimidazol-4-yl)anilino]piperidine-1-carboxylate is sourced from PubChem (CID 167527968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).