1-[[4-(dimethylamino)phenyl]methyl]piperidin-1-ium-4-carboxamide

C15H24N3O+ — CID 6966405

IUPAC1-[[4-(dimethylamino)phenyl]methyl]piperidin-1-ium-4-carboxamide
SMILESCN(C)c1ccc(C[NH+]2CCC(C(N)=O)CC2)cc1
InChIInChI=1S/C15H23N3O/c1-17(2)14-5-3-12(4-6-14)11-18-9-7-13(8-10-18)15(16)19/h3-6,13H,7-11H2,1-2H3,(H2,16,19)/p+1
InChIKeyYUVFUAFRFGRJTA-UHFFFAOYSA-O
MW262.38 g/mol
LogP0.03
Rot. Bonds4

About 1-[[4-(dimethylamino)phenyl]methyl]piperidin-1-ium-4-carboxamide

1-[[4-(dimethylamino)phenyl]methyl]piperidin-1-ium-4-carboxamide (PubChem CID 6966405) has the molecular formula C15H24N3O+ and a molecular weight of 262.38 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]piperidin-1-ium-4-carboxamide
PubChem CID6966405
Molecular FormulaC15H24N3O+
Molecular Weight262.38 g/mol
Exact Mass262.19
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]piperidin-1-ium-4-carboxamide
SMILESCN(C)c1ccc(C[NH+]2CCC(C(N)=O)CC2)cc1
InChIInChI=1S/C15H23N3O/c1-17(2)14-5-3-12(4-6-14)11-18-9-7-13(8-10-18)15(16)19/h3-6,13H,7-11H2,1-2H3,(H2,16,19)/p+1
InChIKeyYUVFUAFRFGRJTA-UHFFFAOYSA-O
XLogP0.03
TPSA50.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[[4-(dimethylamino)phenyl]methyl]piperidine-3-carboxamide
CID 26458213
1-[2-(N-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8556648
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperidin-1-ium-4-carboxamide
CID 9443217
1-[[4-(diethylamino)phenyl]methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide
CID 7316782
ethyl 1-[(4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 7047536
ethyl 1-[(4-phenylphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 6940146
1-[(2-methoxy-5-methylphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 9442824
2-cyclopropyl-3-[4-(dimethylamino)phenyl]propanoic acid
CID 170903926
N,N-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)aniline
CID 6939785
ethyl 1-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]piperidin-1-ium-4-carboxylate
CID 8773037
1-[2-(4-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8531109
1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8530716

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]piperidin-1-ium-4-carboxamide (CID 6966405) is 1-[[4-(dimethylamino)phenyl]methyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]piperidin-1-ium-4-carboxamide is CN(C)c1ccc(C[NH+]2CCC(C(N)=O)CC2)cc1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]piperidin-1-ium-4-carboxamide?
The InChIKey is YUVFUAFRFGRJTA-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H23N3O/c1-17(2)14-5-3-12(4-6-14)11-18-9-7-13(8-10-18)15(16)19/h3-6,13H,7-11H2,1-2H3,(H2,16,19)/p+1.
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]piperidin-1-ium-4-carboxamide?
1-[[4-(dimethylamino)phenyl]methyl]piperidin-1-ium-4-carboxamide has a molecular weight of 262.38 g/mol, XLogP of 0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 6966405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).