methyl 4-[[(5-ethenylpyridine-2-carbonyl)-[1-(3-methylbutyl)piperidin-4-yl]amino]methyl]benzoate

C27H35N3O3 — CID 70325804

IUPACmethyl 4-[[(5-ethenylpyridine-2-carbonyl)-[1-(3-methylbutyl)piperidin-4-yl]amino]methyl]benzoate
SMILESC=Cc1ccc(C(=O)N(Cc2ccc(C(=O)OC)cc2)C2CCN(CCC(C)C)CC2)nc1
InChIInChI=1S/C27H35N3O3/c1-5-21-8-11-25(28-18-21)26(31)30(19-22-6-9-23(10-7-22)27(32)33-4)24-13-16-29(17-14-24)15-12-20(2)3/h5-11,18,20,24H,1,12-17,19H2,2-4H3
InChIKeyFNDAILCDLTZGBO-UHFFFAOYSA-N
MW449.60 g/mol
LogP4.66
Rot. Bonds9

About methyl 4-[[(5-ethenylpyridine-2-carbonyl)-[1-(3-methylbutyl)piperidin-4-yl]amino]methyl]benzoate

methyl 4-[[(5-ethenylpyridine-2-carbonyl)-[1-(3-methylbutyl)piperidin-4-yl]amino]methyl]benzoate (PubChem CID 70325804) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is methyl 4-[[(5-ethenylpyridine-2-carbonyl)-[1-(3-methylbutyl)piperidin-4-yl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(5-ethenylpyridine-2-carbonyl)-[1-(3-methylbutyl)piperidin-4-yl]amino]methyl]benzoate
PubChem CID70325804
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Namemethyl 4-[[(5-ethenylpyridine-2-carbonyl)-[1-(3-methylbutyl)piperidin-4-yl]amino]methyl]benzoate
SMILESC=Cc1ccc(C(=O)N(Cc2ccc(C(=O)OC)cc2)C2CCN(CCC(C)C)CC2)nc1
InChIInChI=1S/C27H35N3O3/c1-5-21-8-11-25(28-18-21)26(31)30(19-22-6-9-23(10-7-22)27(32)33-4)24-13-16-29(17-14-24)15-12-20(2)3/h5-11,18,20,24H,1,12-17,19H2,2-4H3
InChIKeyFNDAILCDLTZGBO-UHFFFAOYSA-N
XLogP4.66
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(5-ethenylpyridine-2-carbonyl)-[1-(3-methylbutyl)piperidin-4-yl]amino]methyl]benzoate with MolForge

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Related Compounds

N-[(4-cyanophenyl)methyl]-5-ethenyl-N-[1-(3-methylbutyl)piperidin-4-yl]pyridine-2-carboxamide
CID 70326029
4-[[(4-ethenylbenzoyl)-[1-(3-methylbutyl)piperidin-4-yl]amino]methyl]-N-(4-methoxyphenyl)benzamide
CID 70325763
N-[[4-[2-(6-methoxycyclohexa-2,4-dien-1-yl)ethylcarbamoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide
CID 70326077
N-[[4-(3-fluorophenyl)phenyl]methyl]-5-methyl-N-[1-(3-methylbutyl)piperidin-4-yl]pyridine-2-carboxamide
CID 143233493
N-[[4-(3-methoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide
CID 11642380
5-methyl-N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[methyl-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]amino]phenyl]methyl]pyridine-2-carboxamide
CID 143233462
N-[(4-cyanophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide;N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide
CID 172941568
N-[[4-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide
CID 59688855
N-[[4-(3-cyanophenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide
CID 11628017
methyl 4-[cyclopropyl-[(4-methoxyphenyl)methyl]carbamoyl]benzoate
CID 9298633
methyl 4-[[4-[[1-(3-aminobutyl)piperidin-4-yl]-benzylamino]phenyl]methyl]benzoate
CID 69104479
methyl 4-[[(2S,6R)-2,6-dimethyl-4-(3-methylbutyl)piperazin-1-yl]methyl]benzoate
CID 118367069

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(5-ethenylpyridine-2-carbonyl)-[1-(3-methylbutyl)piperidin-4-yl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(5-ethenylpyridine-2-carbonyl)-[1-(3-methylbutyl)piperidin-4-yl]amino]methyl]benzoate (CID 70325804) is methyl 4-[[(5-ethenylpyridine-2-carbonyl)-[1-(3-methylbutyl)piperidin-4-yl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(5-ethenylpyridine-2-carbonyl)-[1-(3-methylbutyl)piperidin-4-yl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(5-ethenylpyridine-2-carbonyl)-[1-(3-methylbutyl)piperidin-4-yl]amino]methyl]benzoate is C=Cc1ccc(C(=O)N(Cc2ccc(C(=O)OC)cc2)C2CCN(CCC(C)C)CC2)nc1.
What is the InChIKey of methyl 4-[[(5-ethenylpyridine-2-carbonyl)-[1-(3-methylbutyl)piperidin-4-yl]amino]methyl]benzoate?
The InChIKey is FNDAILCDLTZGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-5-21-8-11-25(28-18-21)26(31)30(19-22-6-9-23(10-7-22)27(32)33-4)24-13-16-29(17-14-24)15-12-20(2)3/h5-11,18,20,24H,1,12-17,19H2,2-4H3.
What are the key properties of methyl 4-[[(5-ethenylpyridine-2-carbonyl)-[1-(3-methylbutyl)piperidin-4-yl]amino]methyl]benzoate?
methyl 4-[[(5-ethenylpyridine-2-carbonyl)-[1-(3-methylbutyl)piperidin-4-yl]amino]methyl]benzoate has a molecular weight of 449.60 g/mol, XLogP of 4.66, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(5-ethenylpyridine-2-carbonyl)-[1-(3-methylbutyl)piperidin-4-yl]amino]methyl]benzoate is sourced from PubChem (CID 70325804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).