methyl 4-[[3-[methyl(2-pyridin-2-ylethyl)amino]piperidine-1-carbonyl]amino]benzoate

C22H28N4O3 — CID 45234205

IUPACmethyl 4-[[3-[methyl(2-pyridin-2-ylethyl)amino]piperidine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCCC(N(C)CCc3ccccn3)C2)cc1
InChIInChI=1S/C22H28N4O3/c1-25(15-12-18-6-3-4-13-23-18)20-7-5-14-26(16-20)22(28)24-19-10-8-17(9-11-19)21(27)29-2/h3-4,6,8-11,13,20H,5,7,12,14-16H2,1-2H3,(H,24,28)
InChIKeyIANPAZSPGGTNRB-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.04
Rot. Bonds6

About methyl 4-[[3-[methyl(2-pyridin-2-ylethyl)amino]piperidine-1-carbonyl]amino]benzoate

methyl 4-[[3-[methyl(2-pyridin-2-ylethyl)amino]piperidine-1-carbonyl]amino]benzoate (PubChem CID 45234205) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is methyl 4-[[3-[methyl(2-pyridin-2-ylethyl)amino]piperidine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[methyl(2-pyridin-2-ylethyl)amino]piperidine-1-carbonyl]amino]benzoate
PubChem CID45234205
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Namemethyl 4-[[3-[methyl(2-pyridin-2-ylethyl)amino]piperidine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCCC(N(C)CCc3ccccn3)C2)cc1
InChIInChI=1S/C22H28N4O3/c1-25(15-12-18-6-3-4-13-23-18)20-7-5-14-26(16-20)22(28)24-19-10-8-17(9-11-19)21(27)29-2/h3-4,6,8-11,13,20H,5,7,12,14-16H2,1-2H3,(H,24,28)
InChIKeyIANPAZSPGGTNRB-UHFFFAOYSA-N
XLogP3.04
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[3-[methyl(2-pyridin-2-ylethyl)amino]piperidine-1-carbonyl]amino]benzoate with MolForge

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Related Compounds

2-(4-ethylpiperazin-1-yl)-1-[3-[methyl(2-pyridin-2-ylethyl)amino]piperidin-1-yl]ethanone
CID 45179784
[(3S)-3-[methyl(2-pyridin-2-ylethyl)amino]piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone
CID 95727240
[3-[methyl(2-pyridin-2-ylethyl)amino]piperidin-1-yl]-(4-methyl-1H-pyrrol-2-yl)methanone
CID 56912433
(2-benzyl-1,3-thiazol-4-yl)-[3-[methyl(2-pyridin-2-ylethyl)amino]piperidin-1-yl]methanone
CID 56701731
methyl 2-[[(3R)-3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]amino]benzoate
CID 25460964
(3S)-3-N-methyl-1-N-[4-(2-pyridin-2-ylethyl)phenyl]piperidine-1,3-dicarboxamide
CID 126439599
1-ethyl-6-methyl-3-[3-[methyl(2-pyridin-2-ylethyl)amino]piperidine-1-carbonyl]pyridin-2-one
CID 56894066
1-N-phenyl-3-N-(2-pyridin-2-ylethyl)piperidine-1,3-dicarboxamide
CID 51250780
(3R)-1-(benzenesulfonyl)-N-methyl-N-(2-pyridin-2-ylethyl)piperidin-3-amine
CID 42521946
[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyridin-2-ylmethanone
CID 45249482
1-methyl-3-[4-(2-methylpiperidine-1-carbonyl)phenyl]-1-(2-pyridin-2-ylethyl)urea
CID 87010519
1-[(3R)-3-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]prop-2-en-1-one
CID 166764311

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[methyl(2-pyridin-2-ylethyl)amino]piperidine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[3-[methyl(2-pyridin-2-ylethyl)amino]piperidine-1-carbonyl]amino]benzoate (CID 45234205) is methyl 4-[[3-[methyl(2-pyridin-2-ylethyl)amino]piperidine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-[methyl(2-pyridin-2-ylethyl)amino]piperidine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-[methyl(2-pyridin-2-ylethyl)amino]piperidine-1-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)N2CCCC(N(C)CCc3ccccn3)C2)cc1.
What is the InChIKey of methyl 4-[[3-[methyl(2-pyridin-2-ylethyl)amino]piperidine-1-carbonyl]amino]benzoate?
The InChIKey is IANPAZSPGGTNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-25(15-12-18-6-3-4-13-23-18)20-7-5-14-26(16-20)22(28)24-19-10-8-17(9-11-19)21(27)29-2/h3-4,6,8-11,13,20H,5,7,12,14-16H2,1-2H3,(H,24,28).
What are the key properties of methyl 4-[[3-[methyl(2-pyridin-2-ylethyl)amino]piperidine-1-carbonyl]amino]benzoate?
methyl 4-[[3-[methyl(2-pyridin-2-ylethyl)amino]piperidine-1-carbonyl]amino]benzoate has a molecular weight of 396.49 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[methyl(2-pyridin-2-ylethyl)amino]piperidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 45234205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).