2-methylpropyl N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]carbamate

C25H29N3O3 — CID 24988178

IUPAC2-methylpropyl N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]carbamate
SMILESCc1ccc(NC(=O)OCC(C)C)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C25H29N3O3/c1-17(2)16-31-25(30)27-22-9-4-18(3)23(14-22)24(29)28-12-10-21(11-13-28)20-7-5-19(15-26)6-8-20/h4-9,14,17,21H,10-13,16H2,1-3H3,(H,27,30)
InChIKeyJGXIPXPVHCHQGM-UHFFFAOYSA-N
MW419.53 g/mol
LogP5.09
Rot. Bonds5

About 2-methylpropyl N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]carbamate

2-methylpropyl N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]carbamate (PubChem CID 24988178) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-methylpropyl N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]carbamate
PubChem CID24988178
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name2-methylpropyl N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]carbamate
SMILESCc1ccc(NC(=O)OCC(C)C)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C25H29N3O3/c1-17(2)16-31-25(30)27-22-9-4-18(3)23(14-22)24(29)28-12-10-21(11-13-28)20-7-5-19(15-26)6-8-20/h4-9,14,17,21H,10-13,16H2,1-3H3,(H,27,30)
InChIKeyJGXIPXPVHCHQGM-UHFFFAOYSA-N
XLogP5.09
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpropyl N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2,4-dimethylphenyl]carbamate
CID 24987425
N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]pentane-2-sulfonamide
CID 25152125
1-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 25132035
N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-2-methoxybenzenesulfonamide
CID 25152522
1-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylsulfanylphenyl]-3-propan-2-ylurea
CID 68954724
N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-1-(3-fluorophenyl)methanesulfonamide
CID 25152126
benzyl N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]phenyl]carbamate
CID 24988181
4-[1-(4-cyclobutyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
CID 141349847
ethyl 4-(4-cyanophenyl)piperidine-1-carboxylate
CID 67435574
(5-amino-2-methylphenyl)-[4-(2-methylpropoxy)piperidin-1-yl]methanone
CID 120624806
3-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]pentan-3-ylurea
CID 69168670
5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-N,4-dimethylbenzamide;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanamine
CID 158788228

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]carbamate?
The IUPAC name of 2-methylpropyl N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]carbamate (CID 24988178) is 2-methylpropyl N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]carbamate is Cc1ccc(NC(=O)OCC(C)C)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 2-methylpropyl N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]carbamate?
The InChIKey is JGXIPXPVHCHQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-17(2)16-31-25(30)27-22-9-4-18(3)23(14-22)24(29)28-12-10-21(11-13-28)20-7-5-19(15-26)6-8-20/h4-9,14,17,21H,10-13,16H2,1-3H3,(H,27,30).
What are the key properties of 2-methylpropyl N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]carbamate?
2-methylpropyl N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]carbamate has a molecular weight of 419.53 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]carbamate is sourced from PubChem (CID 24988178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).