methyl (E)-3-[(1-benzylpiperidin-3-yl)amino]prop-2-enoate

C16H22N2O2 — CID 103254743

IUPACmethyl (E)-3-[(1-benzylpiperidin-3-yl)amino]prop-2-enoate
SMILESCOC(=O)/C=C/NC1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C16H22N2O2/c1-20-16(19)9-10-17-15-8-5-11-18(13-15)12-14-6-3-2-4-7-14/h2-4,6-7,9-10,15,17H,5,8,11-13H2,1H3/b10-9+
InChIKeySRFHFGKGQPXQIW-MDZDMXLPSA-N
MW274.36 g/mol
LogP1.93
Rot. Bonds5

About methyl (E)-3-[(1-benzylpiperidin-3-yl)amino]prop-2-enoate

methyl (E)-3-[(1-benzylpiperidin-3-yl)amino]prop-2-enoate (PubChem CID 103254743) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is methyl (E)-3-[(1-benzylpiperidin-3-yl)amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(1-benzylpiperidin-3-yl)amino]prop-2-enoate
PubChem CID103254743
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Namemethyl (E)-3-[(1-benzylpiperidin-3-yl)amino]prop-2-enoate
SMILESCOC(=O)/C=C/NC1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C16H22N2O2/c1-20-16(19)9-10-17-15-8-5-11-18(13-15)12-14-6-3-2-4-7-14/h2-4,6-7,9-10,15,17H,5,8,11-13H2,1H3/b10-9+
InChIKeySRFHFGKGQPXQIW-MDZDMXLPSA-N
XLogP1.93
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-1-benzylpiperidin-3-yl]acetamide
CID 58526543
1-(1-benzylpiperidin-3-yl)-3-cyclobutylurea
CID 115617829
(3R)-1-benzyl-N-methylpiperidin-3-amine;sulfane
CID 162106706
3-[(1-benzylpiperidin-3-yl)amino]-2-methylbutanoic acid
CID 79396709
2-[[(3S)-1-benzylpiperidin-3-yl]amino]acetic acid
CID 66564975
(Z)-4-[(1-benzylpiperidin-3-yl)amino]-2-methylbut-2-enoic acid
CID 103254736
N-[2-[(1-benzylpiperidin-3-yl)amino]ethyl]acetamide
CID 43145152
N-(1-benzylpiperidin-3-yl)butanamide
CID 60756097
1-benzylpiperidin-3-ol;methanesulfonic acid
CID 87886943
(2S)-2-amino-N-(1-benzylpiperidin-3-yl)butanamide
CID 79022762
methyl 1-(1-benzylpiperidin-3-yl)azetidine-2-carboxylate
CID 115937759
1-benzyl-3-[(3S)-1-benzylpiperidin-3-yl]urea
CID 51941035

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(1-benzylpiperidin-3-yl)amino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(1-benzylpiperidin-3-yl)amino]prop-2-enoate (CID 103254743) is methyl (E)-3-[(1-benzylpiperidin-3-yl)amino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(1-benzylpiperidin-3-yl)amino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(1-benzylpiperidin-3-yl)amino]prop-2-enoate is COC(=O)/C=C/NC1CCCN(Cc2ccccc2)C1.
What is the InChIKey of methyl (E)-3-[(1-benzylpiperidin-3-yl)amino]prop-2-enoate?
The InChIKey is SRFHFGKGQPXQIW-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-20-16(19)9-10-17-15-8-5-11-18(13-15)12-14-6-3-2-4-7-14/h2-4,6-7,9-10,15,17H,5,8,11-13H2,1H3/b10-9+.
What are the key properties of methyl (E)-3-[(1-benzylpiperidin-3-yl)amino]prop-2-enoate?
methyl (E)-3-[(1-benzylpiperidin-3-yl)amino]prop-2-enoate has a molecular weight of 274.36 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(1-benzylpiperidin-3-yl)amino]prop-2-enoate is sourced from PubChem (CID 103254743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).