ethyl 4-[[5-[(2-methylphenyl)methylamino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate

C22H28N4O3 — CID 109232111

IUPACethyl 4-[[5-[(2-methylphenyl)methylamino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cncc(NCc3ccccc3C)c2)CC1
InChIInChI=1S/C22H28N4O3/c1-3-29-22(28)26-10-8-19(9-11-26)25-21(27)18-12-20(15-23-13-18)24-14-17-7-5-4-6-16(17)2/h4-7,12-13,15,19,24H,3,8-11,14H2,1-2H3,(H,25,27)
InChIKeyWDLIVLOXSLDUHH-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.35
Rot. Bonds6

About ethyl 4-[[5-[(2-methylphenyl)methylamino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[5-[(2-methylphenyl)methylamino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 109232111) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is ethyl 4-[[5-[(2-methylphenyl)methylamino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-[(2-methylphenyl)methylamino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate
PubChem CID109232111
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Nameethyl 4-[[5-[(2-methylphenyl)methylamino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cncc(NCc3ccccc3C)c2)CC1
InChIInChI=1S/C22H28N4O3/c1-3-29-22(28)26-10-8-19(9-11-26)25-21(27)18-12-20(15-23-13-18)24-14-17-7-5-4-6-16(17)2/h4-7,12-13,15,19,24H,3,8-11,14H2,1-2H3,(H,25,27)
InChIKeyWDLIVLOXSLDUHH-UHFFFAOYSA-N
XLogP3.35
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[5-(pyridin-2-ylmethylamino)pyridine-3-carbonyl]amino]piperidine-1-carboxylate
CID 109235079
ethyl 4-[[5-(2-methylpropylamino)pyridine-3-carbonyl]amino]piperidine-1-carboxylate
CID 109224977
ethyl 4-[[5-(3,4-dimethylanilino)pyridine-3-carbonyl]amino]piperidine-1-carboxylate
CID 109238228
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
ethyl 4-[[5-(butan-2-ylcarbamoyl)pyridine-3-carbonyl]amino]piperidine-1-carboxylate
CID 109102342
N-butan-2-yl-5-[(2-methylphenyl)methylamino]pyridine-3-carboxamide
CID 109225134
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
N-tert-butyl-5-[(2-methylphenyl)methylamino]pyridine-3-carboxamide
CID 109232118
ethyl 4-[[2-(aminomethyl)benzoyl]amino]piperidine-1-carboxylate
CID 110451816
N-cycloheptyl-5-[(2-fluorophenyl)methylamino]pyridine-3-carboxamide
CID 109233439
ethyl 4-[(3-acetamidobenzoyl)amino]piperidine-1-carboxylate
CID 9451154
ethyl 4-[[5-[(3-methylphenyl)methylcarbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate
CID 109232246

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[(2-methylphenyl)methylamino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-[(2-methylphenyl)methylamino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate (CID 109232111) is ethyl 4-[[5-[(2-methylphenyl)methylamino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-[(2-methylphenyl)methylamino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-[(2-methylphenyl)methylamino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2cncc(NCc3ccccc3C)c2)CC1.
What is the InChIKey of ethyl 4-[[5-[(2-methylphenyl)methylamino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is WDLIVLOXSLDUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-3-29-22(28)26-10-8-19(9-11-26)25-21(27)18-12-20(15-23-13-18)24-14-17-7-5-4-6-16(17)2/h4-7,12-13,15,19,24H,3,8-11,14H2,1-2H3,(H,25,27).
What are the key properties of ethyl 4-[[5-[(2-methylphenyl)methylamino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[5-[(2-methylphenyl)methylamino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-[(2-methylphenyl)methylamino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 109232111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).