1-[[4-(diethylamino)phenyl]methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide

C20H34N3O+ — CID 7316782

IUPAC1-[[4-(diethylamino)phenyl]methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide
SMILESCCN(CC)c1ccc(C[NH+]2CCC(C(=O)NC(C)C)CC2)cc1
InChIInChI=1S/C20H33N3O/c1-5-23(6-2)19-9-7-17(8-10-19)15-22-13-11-18(12-14-22)20(24)21-16(3)4/h7-10,16,18H,5-6,11-15H2,1-4H3,(H,21,24)/p+1
InChIKeyNNXLFUHXCVMIAA-UHFFFAOYSA-O
MW332.51 g/mol
LogP1.85
Rot. Bonds7

About 1-[[4-(diethylamino)phenyl]methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide

1-[[4-(diethylamino)phenyl]methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide (PubChem CID 7316782) has the molecular formula C20H34N3O+ and a molecular weight of 332.51 g/mol. Its IUPAC name is 1-[[4-(diethylamino)phenyl]methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[[4-(diethylamino)phenyl]methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide
PubChem CID7316782
Molecular FormulaC20H34N3O+
Molecular Weight332.51 g/mol
Exact Mass332.27
IUPAC Name1-[[4-(diethylamino)phenyl]methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide
SMILESCCN(CC)c1ccc(C[NH+]2CCC(C(=O)NC(C)C)CC2)cc1
InChIInChI=1S/C20H33N3O/c1-5-23(6-2)19-9-7-17(8-10-19)15-22-13-11-18(12-14-22)20(24)21-16(3)4/h7-10,16,18H,5-6,11-15H2,1-4H3,(H,21,24)/p+1
InChIKeyNNXLFUHXCVMIAA-UHFFFAOYSA-O
XLogP1.85
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 51.85
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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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(diethylamino)phenyl]methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[[4-(diethylamino)phenyl]methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide (CID 7316782) is 1-[[4-(diethylamino)phenyl]methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[[4-(diethylamino)phenyl]methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[[4-(diethylamino)phenyl]methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide is CCN(CC)c1ccc(C[NH+]2CCC(C(=O)NC(C)C)CC2)cc1.
What is the InChIKey of 1-[[4-(diethylamino)phenyl]methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide?
The InChIKey is NNXLFUHXCVMIAA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H33N3O/c1-5-23(6-2)19-9-7-17(8-10-19)15-22-13-11-18(12-14-22)20(24)21-16(3)4/h7-10,16,18H,5-6,11-15H2,1-4H3,(H,21,24)/p+1.
What are the key properties of 1-[[4-(diethylamino)phenyl]methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide?
1-[[4-(diethylamino)phenyl]methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide has a molecular weight of 332.51 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(diethylamino)phenyl]methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide is sourced from PubChem (CID 7316782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).