ethyl 4-[[6-[(3,5-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate

C22H28N4O3 — CID 109194102

IUPACethyl 4-[[6-[(3,5-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ccc(C(=O)Nc3cc(C)cc(C)c3)nc2)CC1
InChIInChI=1S/C22H28N4O3/c1-4-29-22(28)26-9-7-17(8-10-26)24-18-5-6-20(23-14-18)21(27)25-19-12-15(2)11-16(3)13-19/h5-6,11-14,17,24H,4,7-10H2,1-3H3,(H,25,27)
InChIKeyJVYJVXHYKOIXGY-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.98
Rot. Bonds5

About ethyl 4-[[6-[(3,5-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate

ethyl 4-[[6-[(3,5-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate (PubChem CID 109194102) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is ethyl 4-[[6-[(3,5-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[6-[(3,5-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate
PubChem CID109194102
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Nameethyl 4-[[6-[(3,5-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ccc(C(=O)Nc3cc(C)cc(C)c3)nc2)CC1
InChIInChI=1S/C22H28N4O3/c1-4-29-22(28)26-9-7-17(8-10-26)24-18-5-6-20(23-14-18)21(27)25-19-12-15(2)11-16(3)13-19/h5-6,11-14,17,24H,4,7-10H2,1-3H3,(H,25,27)
InChIKeyJVYJVXHYKOIXGY-UHFFFAOYSA-N
XLogP3.98
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[6-[(2,5-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate
CID 109194100
ethyl 4-[[6-[(2,6-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate
CID 109194103
5-(cyclopentylamino)-N-(3,5-dimethylphenyl)pyridine-2-carboxamide
CID 109182436
ethyl 4-[[5-(propan-2-ylamino)pyridine-2-carbonyl]amino]piperidine-1-carboxylate
CID 109179694
ethyl 4-[[5-(3,4-dimethylanilino)pyridine-2-carbonyl]amino]piperidine-1-carboxylate
CID 109194066
ethyl 4-[[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]amino]piperidine-1-carboxylate
CID 113029239
ethyl 4-[[5-(2-methoxyethylamino)pyridine-2-carbonyl]amino]piperidine-1-carboxylate
CID 109184058
ethyl 4-(4-chloroanilino)piperidine-1-carboxylate
CID 2846949
ethyl 4-(3-bromo-4-fluoroanilino)piperidine-1-carboxylate
CID 115909453
ethyl 4-[[6-[(2-phenoxyacetyl)amino]-3-pyridinyl]amino]piperidine-1-carboxylate
CID 113029257
ethyl 4-[[5-[(4-methoxybenzoyl)amino]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 113014186
ethyl 4-[[5-[(2-fluorobenzoyl)amino]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 113014181

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-[(3,5-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[6-[(3,5-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate (CID 109194102) is ethyl 4-[[6-[(3,5-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[6-[(3,5-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[6-[(3,5-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2ccc(C(=O)Nc3cc(C)cc(C)c3)nc2)CC1.
What is the InChIKey of ethyl 4-[[6-[(3,5-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate?
The InChIKey is JVYJVXHYKOIXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-4-29-22(28)26-9-7-17(8-10-26)24-18-5-6-20(23-14-18)21(27)25-19-12-15(2)11-16(3)13-19/h5-6,11-14,17,24H,4,7-10H2,1-3H3,(H,25,27).
What are the key properties of ethyl 4-[[6-[(3,5-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate?
ethyl 4-[[6-[(3,5-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-[(3,5-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 109194102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).