methyl 2,3-bis[4-(4-cyanophenyl)piperidine-1-carbonyl]-4,6-diethylbenzoate

C38H40N4O4 — CID 175395318

IUPACmethyl 2,3-bis[4-(4-cyanophenyl)piperidine-1-carbonyl]-4,6-diethylbenzoate
SMILESCCc1cc(CC)c(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)c(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)c1C(=O)OC
InChIInChI=1S/C38H40N4O4/c1-4-27-22-28(5-2)34(38(45)46-3)35(37(44)42-20-16-32(17-21-42)30-12-8-26(24-40)9-13-30)33(27)36(43)41-18-14-31(15-19-41)29-10-6-25(23-39)7-11-29/h6-13,22,31-32H,4-5,14-21H2,1-3H3
InChIKeyVJMACXKMHMIKEP-UHFFFAOYSA-N
MW616.76 g/mol
LogP6.38
Rot. Bonds7

About methyl 2,3-bis[4-(4-cyanophenyl)piperidine-1-carbonyl]-4,6-diethylbenzoate

methyl 2,3-bis[4-(4-cyanophenyl)piperidine-1-carbonyl]-4,6-diethylbenzoate (PubChem CID 175395318) has the molecular formula C38H40N4O4 and a molecular weight of 616.76 g/mol. Its IUPAC name is methyl 2,3-bis[4-(4-cyanophenyl)piperidine-1-carbonyl]-4,6-diethylbenzoate.

Molecular Properties

Compound Namemethyl 2,3-bis[4-(4-cyanophenyl)piperidine-1-carbonyl]-4,6-diethylbenzoate
PubChem CID175395318
Molecular FormulaC38H40N4O4
Molecular Weight616.76 g/mol
Exact Mass616.30
IUPAC Namemethyl 2,3-bis[4-(4-cyanophenyl)piperidine-1-carbonyl]-4,6-diethylbenzoate
SMILESCCc1cc(CC)c(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)c(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)c1C(=O)OC
InChIInChI=1S/C38H40N4O4/c1-4-27-22-28(5-2)34(38(45)46-3)35(37(44)42-20-16-32(17-21-42)30-12-8-26(24-40)9-13-30)33(27)36(43)41-18-14-31(15-19-41)29-10-6-25(23-39)7-11-29/h6-13,22,31-32H,4-5,14-21H2,1-3H3
InChIKeyVJMACXKMHMIKEP-UHFFFAOYSA-N
XLogP6.38
TPSA114.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.76
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-(2,4-diethylbenzoyl)piperidin-4-yl]benzonitrile;formohydrazide
CID 175281301
5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-ethylbenzohydrazide;hydrazine;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-ethylbenzoate;hydrate
CID 161317526
ethyl 4-(4-cyanophenyl)piperidine-1-carboxylate
CID 67435574
N-amino-N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2,4-diethylphenyl]formamide
CID 175281300
5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoate
CID 157214542
4-[1-(4-cyclobutyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
CID 141349847
methyl 3-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-cyclopropyl-4-ethylbenzoate
CID 175864455
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-ethylphenyl]-3-(oxetan-3-yl)urea;1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(oxetan-3-yl)urea
CID 69168935
3-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]pentan-3-ylurea
CID 69168670
4-[1-[3-(propan-2-ylamino)pyridazine-4-carbonyl]piperidin-4-yl]benzonitrile
CID 174712624
4-[1-(oxirane-2-carbonyl)piperidin-4-yl]benzonitrile
CID 154880231
5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-N-propylbenzamide
CID 130194385

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-bis[4-(4-cyanophenyl)piperidine-1-carbonyl]-4,6-diethylbenzoate?
The IUPAC name of methyl 2,3-bis[4-(4-cyanophenyl)piperidine-1-carbonyl]-4,6-diethylbenzoate (CID 175395318) is methyl 2,3-bis[4-(4-cyanophenyl)piperidine-1-carbonyl]-4,6-diethylbenzoate.
What is the SMILES notation for methyl 2,3-bis[4-(4-cyanophenyl)piperidine-1-carbonyl]-4,6-diethylbenzoate?
The canonical SMILES for methyl 2,3-bis[4-(4-cyanophenyl)piperidine-1-carbonyl]-4,6-diethylbenzoate is CCc1cc(CC)c(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)c(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)c1C(=O)OC.
What is the InChIKey of methyl 2,3-bis[4-(4-cyanophenyl)piperidine-1-carbonyl]-4,6-diethylbenzoate?
The InChIKey is VJMACXKMHMIKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N4O4/c1-4-27-22-28(5-2)34(38(45)46-3)35(37(44)42-20-16-32(17-21-42)30-12-8-26(24-40)9-13-30)33(27)36(43)41-18-14-31(15-19-41)29-10-6-25(23-39)7-11-29/h6-13,22,31-32H,4-5,14-21H2,1-3H3.
What are the key properties of methyl 2,3-bis[4-(4-cyanophenyl)piperidine-1-carbonyl]-4,6-diethylbenzoate?
methyl 2,3-bis[4-(4-cyanophenyl)piperidine-1-carbonyl]-4,6-diethylbenzoate has a molecular weight of 616.76 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-bis[4-(4-cyanophenyl)piperidine-1-carbonyl]-4,6-diethylbenzoate is sourced from PubChem (CID 175395318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).