methyl 3-(propanoylamino)-5-[[(1-pyridin-2-ylpiperidine-3-carbonyl)amino]methyl]benzoate

C23H28N4O4 — CID 126465966

IUPACmethyl 3-(propanoylamino)-5-[[(1-pyridin-2-ylpiperidine-3-carbonyl)amino]methyl]benzoate
SMILESCCC(=O)Nc1cc(CNC(=O)C2CCCN(c3ccccn3)C2)cc(C(=O)OC)c1
InChIInChI=1S/C23H28N4O4/c1-3-21(28)26-19-12-16(11-18(13-19)23(30)31-2)14-25-22(29)17-7-6-10-27(15-17)20-8-4-5-9-24-20/h4-5,8-9,11-13,17H,3,6-7,10,14-15H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyKMCAAUCDASJWGM-UHFFFAOYSA-N
MW424.50 g/mol
LogP2.75
Rot. Bonds7

About methyl 3-(propanoylamino)-5-[[(1-pyridin-2-ylpiperidine-3-carbonyl)amino]methyl]benzoate

methyl 3-(propanoylamino)-5-[[(1-pyridin-2-ylpiperidine-3-carbonyl)amino]methyl]benzoate (PubChem CID 126465966) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is methyl 3-(propanoylamino)-5-[[(1-pyridin-2-ylpiperidine-3-carbonyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-(propanoylamino)-5-[[(1-pyridin-2-ylpiperidine-3-carbonyl)amino]methyl]benzoate
PubChem CID126465966
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Namemethyl 3-(propanoylamino)-5-[[(1-pyridin-2-ylpiperidine-3-carbonyl)amino]methyl]benzoate
SMILESCCC(=O)Nc1cc(CNC(=O)C2CCCN(c3ccccn3)C2)cc(C(=O)OC)c1
InChIInChI=1S/C23H28N4O4/c1-3-21(28)26-19-12-16(11-18(13-19)23(30)31-2)14-25-22(29)17-7-6-10-27(15-17)20-8-4-5-9-24-20/h4-5,8-9,11-13,17H,3,6-7,10,14-15H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyKMCAAUCDASJWGM-UHFFFAOYSA-N
XLogP2.75
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-(propanoylamino)-5-[[(1-pyridin-2-ylpiperidine-3-carbonyl)amino]methyl]benzoate with MolForge

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Related Compounds

(3R)-N-(3,5-dimethylphenyl)-1-pyridin-2-ylpiperidine-3-carboxamide
CID 51962224
N-methyl-1-pyridin-2-ylpiperidine-3-carboxamide
CID 133270598
methyl (3S)-1-pyridin-2-ylpiperidine-3-carboxylate
CID 133326705
(3R)-N-[1-(methoxymethyl)cyclopentyl]-1-pyridin-2-ylpiperidine-3-carboxamide
CID 95204110
(3S)-N-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]-1-pyridin-2-ylpiperidine-3-carboxamide
CID 124839677
(3S)-N-(1-ethylpiperidin-4-yl)-1-pyridin-2-ylpiperidine-3-carboxamide
CID 94824323
(3R)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-pyridin-2-ylpiperidine-3-carboxamide
CID 99957145
(3S)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-pyridin-2-ylpiperidine-3-carboxamide
CID 99957148
N-[(4-methoxyphenyl)methyl]-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 53071449
N-[(4-methoxyphenyl)methyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 3221424
(3S)-N-[(3-methoxyphenyl)methyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 1452514
(3S)-N-(2-benzylsulfanylethyl)-1-pyridin-2-ylpiperidine-3-carboxamide
CID 94149399

Frequently Asked Questions

What is the IUPAC name of methyl 3-(propanoylamino)-5-[[(1-pyridin-2-ylpiperidine-3-carbonyl)amino]methyl]benzoate?
The IUPAC name of methyl 3-(propanoylamino)-5-[[(1-pyridin-2-ylpiperidine-3-carbonyl)amino]methyl]benzoate (CID 126465966) is methyl 3-(propanoylamino)-5-[[(1-pyridin-2-ylpiperidine-3-carbonyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 3-(propanoylamino)-5-[[(1-pyridin-2-ylpiperidine-3-carbonyl)amino]methyl]benzoate?
The canonical SMILES for methyl 3-(propanoylamino)-5-[[(1-pyridin-2-ylpiperidine-3-carbonyl)amino]methyl]benzoate is CCC(=O)Nc1cc(CNC(=O)C2CCCN(c3ccccn3)C2)cc(C(=O)OC)c1.
What is the InChIKey of methyl 3-(propanoylamino)-5-[[(1-pyridin-2-ylpiperidine-3-carbonyl)amino]methyl]benzoate?
The InChIKey is KMCAAUCDASJWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-3-21(28)26-19-12-16(11-18(13-19)23(30)31-2)14-25-22(29)17-7-6-10-27(15-17)20-8-4-5-9-24-20/h4-5,8-9,11-13,17H,3,6-7,10,14-15H2,1-2H3,(H,25,29)(H,26,28).
What are the key properties of methyl 3-(propanoylamino)-5-[[(1-pyridin-2-ylpiperidine-3-carbonyl)amino]methyl]benzoate?
methyl 3-(propanoylamino)-5-[[(1-pyridin-2-ylpiperidine-3-carbonyl)amino]methyl]benzoate has a molecular weight of 424.50 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(propanoylamino)-5-[[(1-pyridin-2-ylpiperidine-3-carbonyl)amino]methyl]benzoate is sourced from PubChem (CID 126465966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).