methyl 4-[benzyl-[1-(4-cyanophenyl)piperidine-4-carbonyl]amino]butanoate

C25H29N3O3 — CID 19391335

IUPACmethyl 4-[benzyl-[1-(4-cyanophenyl)piperidine-4-carbonyl]amino]butanoate
SMILESCOC(=O)CCCN(Cc1ccccc1)C(=O)C1CCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C25H29N3O3/c1-31-24(29)8-5-15-28(19-21-6-3-2-4-7-21)25(30)22-13-16-27(17-14-22)23-11-9-20(18-26)10-12-23/h2-4,6-7,9-12,22H,5,8,13-17,19H2,1H3
InChIKeyFDIOWFWXMGXNKY-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.76
Rot. Bonds8

About methyl 4-[benzyl-[1-(4-cyanophenyl)piperidine-4-carbonyl]amino]butanoate

methyl 4-[benzyl-[1-(4-cyanophenyl)piperidine-4-carbonyl]amino]butanoate (PubChem CID 19391335) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is methyl 4-[benzyl-[1-(4-cyanophenyl)piperidine-4-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[benzyl-[1-(4-cyanophenyl)piperidine-4-carbonyl]amino]butanoate
PubChem CID19391335
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Namemethyl 4-[benzyl-[1-(4-cyanophenyl)piperidine-4-carbonyl]amino]butanoate
SMILESCOC(=O)CCCN(Cc1ccccc1)C(=O)C1CCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C25H29N3O3/c1-31-24(29)8-5-15-28(19-21-6-3-2-4-7-21)25(30)22-13-16-27(17-14-22)23-11-9-20(18-26)10-12-23/h2-4,6-7,9-12,22H,5,8,13-17,19H2,1H3
InChIKeyFDIOWFWXMGXNKY-UHFFFAOYSA-N
XLogP3.76
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-cyanophenyl)-N-ethyl-N-[3-[methyl(propan-2-yl)amino]propyl]piperidine-4-carboxamide
CID 142966318
methyl 3-[benzyl-[1-(3,5-dimethoxybenzoyl)piperidine-4-carbonyl]amino]propanoate
CID 55758858
methyl 4-[4-(4-cyanophenyl)piperazin-1-yl]butanoate
CID 177042407
methyl 3-[benzyl-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]amino]propanoate
CID 55513497
methyl 3-[benzyl-[1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate
CID 55513167
methyl 3-[benzyl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carbonyl]amino]propanoate
CID 55513989
methyl 3-[benzyl-[1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carbonyl]amino]propanoate
CID 55512905
N-[(4-cyanophenyl)methyl]-1-(2-cyanophenyl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 55594937
methyl 4-[benzyl(ethyl)carbamoyl]piperidine-1-carboxylate
CID 110754107
methyl 2-[4-(4-cyanophenyl)piperazin-1-yl]acetate
CID 19391362
N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55810863
methyl 3-[1-(4-cyanophenyl)-2-oxo-3-phenyl-1,3-diazinan-4-yl]propanoate
CID 67628443

Frequently Asked Questions

What is the IUPAC name of methyl 4-[benzyl-[1-(4-cyanophenyl)piperidine-4-carbonyl]amino]butanoate?
The IUPAC name of methyl 4-[benzyl-[1-(4-cyanophenyl)piperidine-4-carbonyl]amino]butanoate (CID 19391335) is methyl 4-[benzyl-[1-(4-cyanophenyl)piperidine-4-carbonyl]amino]butanoate.
What is the SMILES notation for methyl 4-[benzyl-[1-(4-cyanophenyl)piperidine-4-carbonyl]amino]butanoate?
The canonical SMILES for methyl 4-[benzyl-[1-(4-cyanophenyl)piperidine-4-carbonyl]amino]butanoate is COC(=O)CCCN(Cc1ccccc1)C(=O)C1CCN(c2ccc(C#N)cc2)CC1.
What is the InChIKey of methyl 4-[benzyl-[1-(4-cyanophenyl)piperidine-4-carbonyl]amino]butanoate?
The InChIKey is FDIOWFWXMGXNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-31-24(29)8-5-15-28(19-21-6-3-2-4-7-21)25(30)22-13-16-27(17-14-22)23-11-9-20(18-26)10-12-23/h2-4,6-7,9-12,22H,5,8,13-17,19H2,1H3.
What are the key properties of methyl 4-[benzyl-[1-(4-cyanophenyl)piperidine-4-carbonyl]amino]butanoate?
methyl 4-[benzyl-[1-(4-cyanophenyl)piperidine-4-carbonyl]amino]butanoate has a molecular weight of 419.53 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[benzyl-[1-(4-cyanophenyl)piperidine-4-carbonyl]amino]butanoate is sourced from PubChem (CID 19391335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).