benzyl 4-[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]piperidine-1-carboxylate

C25H27N3O3 — CID 60599748

IUPACbenzyl 4-[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]piperidine-1-carboxylate
SMILESC=CCN(Cc1cccc(C#N)c1)C(=O)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C25H27N3O3/c1-2-13-28(18-22-10-6-9-21(16-22)17-26)24(29)23-11-14-27(15-12-23)25(30)31-19-20-7-4-3-5-8-20/h2-10,16,23H,1,11-15,18-19H2
InChIKeyYNNOQMHWKTYDDQ-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.12
Rot. Bonds7

About benzyl 4-[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]piperidine-1-carboxylate

benzyl 4-[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]piperidine-1-carboxylate (PubChem CID 60599748) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is benzyl 4-[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]piperidine-1-carboxylate
PubChem CID60599748
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Namebenzyl 4-[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]piperidine-1-carboxylate
SMILESC=CCN(Cc1cccc(C#N)c1)C(=O)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C25H27N3O3/c1-2-13-28(18-22-10-6-9-21(16-22)17-26)24(29)23-11-14-27(15-12-23)25(30)31-19-20-7-4-3-5-8-20/h2-10,16,23H,1,11-15,18-19H2
InChIKeyYNNOQMHWKTYDDQ-UHFFFAOYSA-N
XLogP4.12
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024960
1-[(3-cyanophenyl)methyl]-3-[(1R,2R)-2-methoxycyclohexyl]-1-prop-2-enylurea
CID 96565805
benzyl 3-[(3-cyanophenyl)carbamoyl]piperidine-1-carboxylate
CID 110678535
benzyl 4-(6-cyano-1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 22028923
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-ethynylpiperidine-1-carboxylate
CID 126797046
benzyl 4-(5-cyano-1-methylbenzimidazol-2-yl)piperidine-1-carboxylate
CID 22029167
benzyl 4-(formamidocarbamoyl)piperidine-1-carboxylate
CID 171405341
4-(1-cyanocyclopropyl)-N-[(3-cyanophenyl)methyl]-N-prop-2-enylbenzamide
CID 122135391
(3-cyanophenyl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 31711675
N-[(3-cyanophenyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-prop-2-enylcyclopropane-1-carboxamide
CID 60600199
1-phenylmethoxycarbonylpyrrolidine-3-carboxylate
CID 74447193

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]piperidine-1-carboxylate (CID 60599748) is benzyl 4-[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]piperidine-1-carboxylate is C=CCN(Cc1cccc(C#N)c1)C(=O)C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is YNNOQMHWKTYDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-2-13-28(18-22-10-6-9-21(16-22)17-26)24(29)23-11-14-27(15-12-23)25(30)31-19-20-7-4-3-5-8-20/h2-10,16,23H,1,11-15,18-19H2.
What are the key properties of benzyl 4-[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]piperidine-1-carboxylate?
benzyl 4-[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 60599748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).