propan-2-yl 4-[(1-methylpiperidin-4-yl)methylamino]benzoate

C17H26N2O2 — CID 62655829

IUPACpropan-2-yl 4-[(1-methylpiperidin-4-yl)methylamino]benzoate
SMILESCC(C)OC(=O)c1ccc(NCC2CCN(C)CC2)cc1
InChIInChI=1S/C17H26N2O2/c1-13(2)21-17(20)15-4-6-16(7-5-15)18-12-14-8-10-19(3)11-9-14/h4-7,13-14,18H,8-12H2,1-3H3
InChIKeyOMICGPKTWAMPCY-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.01
Rot. Bonds5

About propan-2-yl 4-[(1-methylpiperidin-4-yl)methylamino]benzoate

propan-2-yl 4-[(1-methylpiperidin-4-yl)methylamino]benzoate (PubChem CID 62655829) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is propan-2-yl 4-[(1-methylpiperidin-4-yl)methylamino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(1-methylpiperidin-4-yl)methylamino]benzoate
PubChem CID62655829
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Namepropan-2-yl 4-[(1-methylpiperidin-4-yl)methylamino]benzoate
SMILESCC(C)OC(=O)c1ccc(NCC2CCN(C)CC2)cc1
InChIInChI=1S/C17H26N2O2/c1-13(2)21-17(20)15-4-6-16(7-5-15)18-12-14-8-10-19(3)11-9-14/h4-7,13-14,18H,8-12H2,1-3H3
InChIKeyOMICGPKTWAMPCY-UHFFFAOYSA-N
XLogP3.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(1-methylpiperidin-4-yl)methylamino]benzoate
CID 62654527
propan-2-yl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate
CID 62064207
4-tert-butyl-N-[(1-methylpiperidin-4-yl)methyl]aniline
CID 62654126
4-butan-2-yl-N-[(1-methylpiperidin-4-yl)methyl]aniline
CID 62655648
propan-2-yl 4-(2-methylpentylamino)benzoate
CID 43684020
ethyl 4-(cyclopropylmethylamino)benzoate
CID 43654962
N-[(1-methylpiperidin-4-yl)methyl]-4-methylsulfanylaniline
CID 62655952
propan-2-yl N-[(1-methylpiperidin-4-yl)methyl]carbamate
CID 116655183
propan-2-yl 4-(butylamino)benzoate
CID 43228867
propan-2-yl 4-(butan-2-ylamino)benzoate
CID 43684062
propan-2-yl 4-[(4-hydroxyphenyl)methylamino]benzoate
CID 43684030
N-[(1-methylpiperidin-4-yl)methyl]-4-(triazol-2-yl)aniline
CID 62659052

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(1-methylpiperidin-4-yl)methylamino]benzoate?
The IUPAC name of propan-2-yl 4-[(1-methylpiperidin-4-yl)methylamino]benzoate (CID 62655829) is propan-2-yl 4-[(1-methylpiperidin-4-yl)methylamino]benzoate.
What is the SMILES notation for propan-2-yl 4-[(1-methylpiperidin-4-yl)methylamino]benzoate?
The canonical SMILES for propan-2-yl 4-[(1-methylpiperidin-4-yl)methylamino]benzoate is CC(C)OC(=O)c1ccc(NCC2CCN(C)CC2)cc1.
What is the InChIKey of propan-2-yl 4-[(1-methylpiperidin-4-yl)methylamino]benzoate?
The InChIKey is OMICGPKTWAMPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-13(2)21-17(20)15-4-6-16(7-5-15)18-12-14-8-10-19(3)11-9-14/h4-7,13-14,18H,8-12H2,1-3H3.
What are the key properties of propan-2-yl 4-[(1-methylpiperidin-4-yl)methylamino]benzoate?
propan-2-yl 4-[(1-methylpiperidin-4-yl)methylamino]benzoate has a molecular weight of 290.41 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(1-methylpiperidin-4-yl)methylamino]benzoate is sourced from PubChem (CID 62655829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).