ethyl 4-[[5-[(3-methylphenyl)methylcarbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate

C22H28N4O3 — CID 109232246

IUPACethyl 4-[[5-[(3-methylphenyl)methylcarbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2cncc(C(=O)NCc3cccc(C)c3)c2)CC1
InChIInChI=1S/C22H28N4O3/c1-3-29-22(28)26-9-7-19(8-10-26)25-20-12-18(14-23-15-20)21(27)24-13-17-6-4-5-16(2)11-17/h4-6,11-12,14-15,19,25H,3,7-10,13H2,1-2H3,(H,24,27)
InChIKeyMECUTUXIMVLDQW-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.35
Rot. Bonds6

About ethyl 4-[[5-[(3-methylphenyl)methylcarbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate

ethyl 4-[[5-[(3-methylphenyl)methylcarbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate (PubChem CID 109232246) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is ethyl 4-[[5-[(3-methylphenyl)methylcarbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-[(3-methylphenyl)methylcarbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate
PubChem CID109232246
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Nameethyl 4-[[5-[(3-methylphenyl)methylcarbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2cncc(C(=O)NCc3cccc(C)c3)c2)CC1
InChIInChI=1S/C22H28N4O3/c1-3-29-22(28)26-9-7-19(8-10-26)25-20-12-18(14-23-15-20)21(27)24-13-17-6-4-5-16(2)11-17/h4-6,11-12,14-15,19,25H,3,7-10,13H2,1-2H3,(H,24,27)
InChIKeyMECUTUXIMVLDQW-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-[2-(dimethylamino)ethylcarbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate
CID 109229132
ethyl 4-[[5-(3-methylbutylcarbamoyl)-3-pyridinyl]amino]piperidine-1-carboxylate
CID 109238248
ethyl 4-[5-(benzylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate
CID 109231667
5-(4-ethylpiperazine-1-carbonyl)-N-[(3-methylphenyl)methyl]pyridine-3-carboxamide
CID 109104539
5-(benzylamino)-N-[(3-methylphenyl)methyl]pyridine-3-carboxamide
CID 109231789
ethyl 4-[[5-(3,4-dimethylanilino)pyridine-3-carbonyl]amino]piperidine-1-carboxylate
CID 109238228
N-[(3-methylphenyl)methyl]-5-[(4-methylphenyl)methylamino]pyridine-3-carboxamide
CID 109232216
methyl 3-[[5-[(3-methylphenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate
CID 109232319
ethyl 4-[acetyl-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate
CID 113165684
ethyl 4-[[5-[(2-methylphenyl)methylamino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate
CID 109232111
5-(4-fluoroanilino)-N-[(3-methylphenyl)methyl]pyridine-3-carboxamide
CID 109232288
ethyl 4-(3-bromoanilino)piperidine-1-carboxylate
CID 43762800

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[(3-methylphenyl)methylcarbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-[(3-methylphenyl)methylcarbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate (CID 109232246) is ethyl 4-[[5-[(3-methylphenyl)methylcarbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-[(3-methylphenyl)methylcarbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-[(3-methylphenyl)methylcarbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2cncc(C(=O)NCc3cccc(C)c3)c2)CC1.
What is the InChIKey of ethyl 4-[[5-[(3-methylphenyl)methylcarbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate?
The InChIKey is MECUTUXIMVLDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-3-29-22(28)26-9-7-19(8-10-26)25-20-12-18(14-23-15-20)21(27)24-13-17-6-4-5-16(2)11-17/h4-6,11-12,14-15,19,25H,3,7-10,13H2,1-2H3,(H,24,27).
What are the key properties of ethyl 4-[[5-[(3-methylphenyl)methylcarbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate?
ethyl 4-[[5-[(3-methylphenyl)methylcarbamoyl]-3-pyridinyl]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-[(3-methylphenyl)methylcarbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 109232246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).