(Z)-4-[(1-benzylpiperidin-3-yl)amino]-2-methylbut-2-enoic acid

C17H24N2O2 — CID 103254736

IUPAC(Z)-4-[(1-benzylpiperidin-3-yl)amino]-2-methylbut-2-enoic acid
SMILESC/C(=C/CNC1CCCN(Cc2ccccc2)C1)C(=O)O
InChIInChI=1S/C17H24N2O2/c1-14(17(20)21)9-10-18-16-8-5-11-19(13-16)12-15-6-3-2-4-7-15/h2-4,6-7,9,16,18H,5,8,10-13H2,1H3,(H,20,21)/b14-9-
InChIKeyLWRGCHYAZCVMHW-ZROIWOOFSA-N
MW288.39 g/mol
LogP2.27
Rot. Bonds6

About (Z)-4-[(1-benzylpiperidin-3-yl)amino]-2-methylbut-2-enoic acid

(Z)-4-[(1-benzylpiperidin-3-yl)amino]-2-methylbut-2-enoic acid (PubChem CID 103254736) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is (Z)-4-[(1-benzylpiperidin-3-yl)amino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(1-benzylpiperidin-3-yl)amino]-2-methylbut-2-enoic acid
PubChem CID103254736
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name(Z)-4-[(1-benzylpiperidin-3-yl)amino]-2-methylbut-2-enoic acid
SMILESC/C(=C/CNC1CCCN(Cc2ccccc2)C1)C(=O)O
InChIInChI=1S/C17H24N2O2/c1-14(17(20)21)9-10-18-16-8-5-11-19(13-16)12-15-6-3-2-4-7-15/h2-4,6-7,9,16,18H,5,8,10-13H2,1H3,(H,20,21)/b14-9-
InChIKeyLWRGCHYAZCVMHW-ZROIWOOFSA-N
XLogP2.27
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(1-benzylpiperidin-3-yl)amino]ethyl]acetamide
CID 43145152
N-[(3S)-1-benzylpiperidin-3-yl]acetamide
CID 58526543
2-[[(3S)-1-benzylpiperidin-3-yl]amino]acetic acid
CID 66564975
1-(1-benzylpiperidin-3-yl)-3-cyclobutylurea
CID 115617829
(3R)-1-benzyl-N-methylpiperidin-3-amine;sulfane
CID 162106706
1-benzyl-N-(2-methylidenebutyl)piperidin-3-amine
CID 66044031
3-[(1-benzylpiperidin-3-yl)amino]-2-methylpropan-1-ol
CID 65032022
N-(1-benzylpiperidin-3-yl)butanamide
CID 60756097
1-benzyl-N-(2-fluoroethyl)piperidin-3-amine
CID 80695683
methyl (E)-3-[(1-benzylpiperidin-3-yl)amino]prop-2-enoate
CID 103254743
1-[(1-benzylpiperidin-3-yl)amino]pentan-3-ol
CID 115729123
3-[(1-benzylpiperidin-3-yl)amino]-2-methylbutanoic acid
CID 79396709

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(1-benzylpiperidin-3-yl)amino]-2-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-[(1-benzylpiperidin-3-yl)amino]-2-methylbut-2-enoic acid (CID 103254736) is (Z)-4-[(1-benzylpiperidin-3-yl)amino]-2-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(1-benzylpiperidin-3-yl)amino]-2-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-[(1-benzylpiperidin-3-yl)amino]-2-methylbut-2-enoic acid is C/C(=C/CNC1CCCN(Cc2ccccc2)C1)C(=O)O.
What is the InChIKey of (Z)-4-[(1-benzylpiperidin-3-yl)amino]-2-methylbut-2-enoic acid?
The InChIKey is LWRGCHYAZCVMHW-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-14(17(20)21)9-10-18-16-8-5-11-19(13-16)12-15-6-3-2-4-7-15/h2-4,6-7,9,16,18H,5,8,10-13H2,1H3,(H,20,21)/b14-9-.
What are the key properties of (Z)-4-[(1-benzylpiperidin-3-yl)amino]-2-methylbut-2-enoic acid?
(Z)-4-[(1-benzylpiperidin-3-yl)amino]-2-methylbut-2-enoic acid has a molecular weight of 288.39 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(1-benzylpiperidin-3-yl)amino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 103254736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).