1-[(4-chlorophenyl)methyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]piperidin-1-ium-4-carboxamide

C20H23ClN3O2+ — CID 6978964

IUPAC1-[(4-chlorophenyl)methyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]piperidin-1-ium-4-carboxamide
SMILESO=C(N/N=C\c1cccc(O)c1)C1CC[NH+](Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H22ClN3O2/c21-18-6-4-15(5-7-18)14-24-10-8-17(9-11-24)20(26)23-22-13-16-2-1-3-19(25)12-16/h1-7,12-13,17,25H,8-11,14H2,(H,23,26)/p+1/b22-13-
InChIKeyYZVZTQDEYPGBMJ-XKZIYDEJSA-O
MW372.88 g/mol
LogP1.99
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]piperidin-1-ium-4-carboxamide

1-[(4-chlorophenyl)methyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]piperidin-1-ium-4-carboxamide (PubChem CID 6978964) has the molecular formula C20H23ClN3O2+ and a molecular weight of 372.88 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]piperidin-1-ium-4-carboxamide
PubChem CID6978964
Molecular FormulaC20H23ClN3O2+
Molecular Weight372.88 g/mol
Exact Mass372.15
IUPAC Name1-[(4-chlorophenyl)methyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]piperidin-1-ium-4-carboxamide
SMILESO=C(N/N=C\c1cccc(O)c1)C1CC[NH+](Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H22ClN3O2/c21-18-6-4-15(5-7-18)14-24-10-8-17(9-11-24)20(26)23-22-13-16-2-1-3-19(25)12-16/h1-7,12-13,17,25H,8-11,14H2,(H,23,26)/p+1/b22-13-
InChIKeyYZVZTQDEYPGBMJ-XKZIYDEJSA-O
XLogP1.99
TPSA66.13 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenyl)methyl]-N-[(Z)-(4-chlorophenyl)methylideneamino]piperidin-1-ium-4-carboxamide
CID 7759240
N-[(3-hydroxyphenyl)methylideneamino]cyclohexanecarboxamide
CID 966794
1-[(4-bromophenyl)methyl]-N-[(3-hydroxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 1271975
1-[(4-bromophenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]piperidin-1-ium-4-carboxamide
CID 135765286
1-[(4-bromophenyl)methyl]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]piperidin-1-ium-4-carboxamide
CID 6978967
(1R,6S)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 5406214
4-[(4-chlorophenyl)methoxy]-N-[(E)-(3-hydroxyphenyl)methylideneamino]benzamide
CID 51061006
N-[(Z)-(4-chlorophenyl)methylideneamino]cyclohexanecarboxamide
CID 5427449
N-[(Z)-(3-bromophenyl)methylideneamino]cyclopropanecarboxamide
CID 5414194
(3R)-1-(4-chlorophenyl)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126261630
N-[(3-phenylmethoxyphenyl)methylideneamino]cyclohexanecarboxamide
CID 922326
N-[(Z)-(3-nitrophenyl)methylideneamino]cyclopropanecarboxamide
CID 5420088

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]piperidin-1-ium-4-carboxamide (CID 6978964) is 1-[(4-chlorophenyl)methyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]piperidin-1-ium-4-carboxamide is O=C(N/N=C\c1cccc(O)c1)C1CC[NH+](Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]piperidin-1-ium-4-carboxamide?
The InChIKey is YZVZTQDEYPGBMJ-XKZIYDEJSA-O. The full InChI is InChI=1S/C20H22ClN3O2/c21-18-6-4-15(5-7-18)14-24-10-8-17(9-11-24)20(26)23-22-13-16-2-1-3-19(25)12-16/h1-7,12-13,17,25H,8-11,14H2,(H,23,26)/p+1/b22-13-.
What are the key properties of 1-[(4-chlorophenyl)methyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]piperidin-1-ium-4-carboxamide?
1-[(4-chlorophenyl)methyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]piperidin-1-ium-4-carboxamide has a molecular weight of 372.88 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 6978964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).