tert-butyl 4-[(3-phenylpiperidine-2-carbonyl)amino]benzoate;ethane

C25H34N2O3 — CID 144816907

IUPACtert-butyl 4-[(3-phenylpiperidine-2-carbonyl)amino]benzoate;ethane
SMILESCC.CC(C)(C)OC(=O)c1ccc(NC(=O)C2NCCCC2c2ccccc2)cc1
InChIInChI=1S/C23H28N2O3.C2H6/c1-23(2,3)28-22(27)17-11-13-18(14-12-17)25-21(26)20-19(10-7-15-24-20)16-8-5-4-6-9-16;1-2/h4-6,8-9,11-14,19-20,24H,7,10,15H2,1-3H3,(H,25,26);1-2H3
InChIKeyCJHDJTNKQULDLJ-UHFFFAOYSA-N
MW410.56 g/mol
LogP5.14
Rot. Bonds4

About tert-butyl 4-[(3-phenylpiperidine-2-carbonyl)amino]benzoate;ethane

tert-butyl 4-[(3-phenylpiperidine-2-carbonyl)amino]benzoate;ethane (PubChem CID 144816907) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is tert-butyl 4-[(3-phenylpiperidine-2-carbonyl)amino]benzoate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[(3-phenylpiperidine-2-carbonyl)amino]benzoate;ethane
PubChem CID144816907
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Nametert-butyl 4-[(3-phenylpiperidine-2-carbonyl)amino]benzoate;ethane
SMILESCC.CC(C)(C)OC(=O)c1ccc(NC(=O)C2NCCCC2c2ccccc2)cc1
InChIInChI=1S/C23H28N2O3.C2H6/c1-23(2,3)28-22(27)17-11-13-18(14-12-17)25-21(26)20-19(10-7-15-24-20)16-8-5-4-6-9-16;1-2/h4-6,8-9,11-14,19-20,24H,7,10,15H2,1-3H3,(H,25,26);1-2H3
InChIKeyCJHDJTNKQULDLJ-UHFFFAOYSA-N
XLogP5.14
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[(2S,3S)-3-phenylpyrrolidine-2-carbonyl]amino]benzoate
CID 118100771
methyl 6-[[(2S,3R)-3-phenylpyrrolidine-2-carbonyl]amino]pyridine-3-carboxylate
CID 118100744
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]benzoate
CID 25179118
tert-butyl N-[4-[(2S)-pyrrolidin-2-yl]phenyl]carbamate
CID 130779938
N-(4-ethylphenyl)-3-methylpiperidine-2-carboxamide
CID 55060316
tert-butyl 4-(benzylamino)benzoate
CID 67130530
4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]benzoyl]amino]benzoic acid
CID 155124786
methyl 3-phenylpyrrolidine-2-carboxylate
CID 18663579
ethyl 1-methyl-5-[[(2S,3S)-3-phenylpyrrolidine-2-carbonyl]amino]indole-2-carboxylate
CID 118089034
2-methyl-2-[4-[(3-methylpyrrolidine-2-carbonyl)amino]phenyl]propanoic acid
CID 102779763
3-methyl-N-[4-(propanoylamino)phenyl]piperidine-2-carboxamide
CID 107067422
CID 162139404
CID 162139404

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-phenylpiperidine-2-carbonyl)amino]benzoate;ethane?
The IUPAC name of tert-butyl 4-[(3-phenylpiperidine-2-carbonyl)amino]benzoate;ethane (CID 144816907) is tert-butyl 4-[(3-phenylpiperidine-2-carbonyl)amino]benzoate;ethane.
What is the SMILES notation for tert-butyl 4-[(3-phenylpiperidine-2-carbonyl)amino]benzoate;ethane?
The canonical SMILES for tert-butyl 4-[(3-phenylpiperidine-2-carbonyl)amino]benzoate;ethane is CC.CC(C)(C)OC(=O)c1ccc(NC(=O)C2NCCCC2c2ccccc2)cc1.
What is the InChIKey of tert-butyl 4-[(3-phenylpiperidine-2-carbonyl)amino]benzoate;ethane?
The InChIKey is CJHDJTNKQULDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3.C2H6/c1-23(2,3)28-22(27)17-11-13-18(14-12-17)25-21(26)20-19(10-7-15-24-20)16-8-5-4-6-9-16;1-2/h4-6,8-9,11-14,19-20,24H,7,10,15H2,1-3H3,(H,25,26);1-2H3.
What are the key properties of tert-butyl 4-[(3-phenylpiperidine-2-carbonyl)amino]benzoate;ethane?
tert-butyl 4-[(3-phenylpiperidine-2-carbonyl)amino]benzoate;ethane has a molecular weight of 410.56 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-phenylpiperidine-2-carbonyl)amino]benzoate;ethane is sourced from PubChem (CID 144816907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).