1-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide

C24H31N2O+ — CID 7334957

IUPAC1-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide
SMILESC/C(=C\c1ccccc1)C[NH+]1CCC(C(=O)N[C@H](C)c2ccccc2)CC1
InChIInChI=1S/C24H30N2O/c1-19(17-21-9-5-3-6-10-21)18-26-15-13-23(14-16-26)24(27)25-20(2)22-11-7-4-8-12-22/h3-12,17,20,23H,13-16,18H2,1-2H3,(H,25,27)/p+1/b19-17+/t20-/m1/s1
InChIKeyKKKWPCQEYDOALJ-LFNFIXQYSA-O
MW363.53 g/mol
LogP3.26
Rot. Bonds6

About 1-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide

1-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide (PubChem CID 7334957) has the molecular formula C24H31N2O+ and a molecular weight of 363.53 g/mol. Its IUPAC name is 1-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide
PubChem CID7334957
Molecular FormulaC24H31N2O+
Molecular Weight363.53 g/mol
Exact Mass363.24
IUPAC Name1-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide
SMILESC/C(=C\c1ccccc1)C[NH+]1CCC(C(=O)N[C@H](C)c2ccccc2)CC1
InChIInChI=1S/C24H30N2O/c1-19(17-21-9-5-3-6-10-21)18-26-15-13-23(14-16-26)24(27)25-20(2)22-11-7-4-8-12-22/h3-12,17,20,23H,13-16,18H2,1-2H3,(H,25,27)/p+1/b19-17+/t20-/m1/s1
InChIKeyKKKWPCQEYDOALJ-LFNFIXQYSA-O
XLogP3.26
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-N,4-N-bis[(1S)-1-phenylethyl]cyclohexane-1,4-dicarboxamide
CID 40636599
1-[(2-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide
CID 7334954
1-[(3,4-dichlorophenyl)methyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide
CID 7324238
N-(1-phenylethyl)piperidine-4-carboxamide
CID 2903820
1-(2-phenylacetyl)-N-(1-phenylethyl)piperidine-4-carboxamide
CID 113004094
N-[(1R)-1-phenylethyl]azetidine-3-carboxamide
CID 79026254
(E)-2-methyl-3-phenyl-N-(1-phenylethyl)prop-2-enamide
CID 6247193
N-[(1S)-1-(4-phenylphenyl)ethyl]cyclobutanecarboxamide
CID 25381115
1-N-tert-butyl-2-N-(1-phenylethyl)cyclopropane-1,2-dicarboxamide
CID 109135625
1-(2-methylpropanoyl)-N-(1-phenylethyl)piperidine-4-carboxamide
CID 113004076
1-N-pentyl-4-N-(1-phenylethyl)cyclohexane-1,4-dicarboxamide
CID 109148218
1-[(4-ethoxy-3-methoxyphenyl)methyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide
CID 7324355

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide (CID 7334957) is 1-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide is C/C(=C\c1ccccc1)C[NH+]1CCC(C(=O)N[C@H](C)c2ccccc2)CC1.
What is the InChIKey of 1-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide?
The InChIKey is KKKWPCQEYDOALJ-LFNFIXQYSA-O. The full InChI is InChI=1S/C24H30N2O/c1-19(17-21-9-5-3-6-10-21)18-26-15-13-23(14-16-26)24(27)25-20(2)22-11-7-4-8-12-22/h3-12,17,20,23H,13-16,18H2,1-2H3,(H,25,27)/p+1/b19-17+/t20-/m1/s1.
What are the key properties of 1-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide?
1-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide has a molecular weight of 363.53 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 7334957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).