methyl 2-[[(3R)-3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]amino]benzoate

C23H29N3O3 — CID 25460964

IUPACmethyl 2-[[(3R)-3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCC[C@@H](N(C)CCc2ccccc2)C1
InChIInChI=1S/C23H29N3O3/c1-25(16-14-18-9-4-3-5-10-18)19-11-8-15-26(17-19)23(28)24-21-13-7-6-12-20(21)22(27)29-2/h3-7,9-10,12-13,19H,8,11,14-17H2,1-2H3,(H,24,28)/t19-/m1/s1
InChIKeyJQCWDFOWSVSTKU-LJQANCHMSA-N
MW395.50 g/mol
LogP3.64
Rot. Bonds6

About methyl 2-[[(3R)-3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]amino]benzoate

methyl 2-[[(3R)-3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]amino]benzoate (PubChem CID 25460964) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is methyl 2-[[(3R)-3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(3R)-3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]amino]benzoate
PubChem CID25460964
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Namemethyl 2-[[(3R)-3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCC[C@@H](N(C)CCc2ccccc2)C1
InChIInChI=1S/C23H29N3O3/c1-25(16-14-18-9-4-3-5-10-18)19-11-8-15-26(17-19)23(28)24-21-13-7-6-12-20(21)22(27)29-2/h3-7,9-10,12-13,19H,8,11,14-17H2,1-2H3,(H,24,28)/t19-/m1/s1
InChIKeyJQCWDFOWSVSTKU-LJQANCHMSA-N
XLogP3.64
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[(3R)-3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]amino]benzoate with MolForge

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Related Compounds

1-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-2-methylsulfanylethanone
CID 45175382
(3S)-3-[methyl(2-phenylethyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide
CID 42456207
methyl 2-[[3-(diethylcarbamoyl)piperidine-1-carbonyl]amino]benzoate
CID 23994751
methyl 2-[[(3S)-3-morpholin-4-ylpiperidine-1-carbonyl]amino]benzoate
CID 31015711
methyl 2-[[methyl(2-phenylethyl)carbamoyl]amino]benzoate
CID 23734523
methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
CID 59740832
methyl 4-[[3-[methyl(2-pyridin-2-ylethyl)amino]piperidine-1-carbonyl]amino]benzoate
CID 45234205
N-[5-[(3S)-3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]-1,3-thiazol-2-yl]acetamide
CID 95713956
methyl 2-[[3-(4-methoxyanilino)piperidine-1-carbonyl]amino]benzoate
CID 45227955
1-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 45202124
methyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]benzoate
CID 40706173
methyl 2-[[(3S)-1-benzylpiperidine-3-carbonyl]amino]benzoate
CID 93490753

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3R)-3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[(3R)-3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]amino]benzoate (CID 25460964) is methyl 2-[[(3R)-3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(3R)-3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(3R)-3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)N1CCC[C@@H](N(C)CCc2ccccc2)C1.
What is the InChIKey of methyl 2-[[(3R)-3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]amino]benzoate?
The InChIKey is JQCWDFOWSVSTKU-LJQANCHMSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-25(16-14-18-9-4-3-5-10-18)19-11-8-15-26(17-19)23(28)24-21-13-7-6-12-20(21)22(27)29-2/h3-7,9-10,12-13,19H,8,11,14-17H2,1-2H3,(H,24,28)/t19-/m1/s1.
What are the key properties of methyl 2-[[(3R)-3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]amino]benzoate?
methyl 2-[[(3R)-3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]amino]benzoate has a molecular weight of 395.50 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3R)-3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 25460964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).