4-amino-3-[3-chloro-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzaldehyde

C20H22ClN3O2 — CID 134567323

IUPAC4-amino-3-[3-chloro-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzaldehyde
SMILES[H]/N=C(\c1ccc(OC2CCN(C)CC2)c(Cl)c1)c1cc(C=O)ccc1N
InChIInChI=1S/C20H22ClN3O2/c1-24-8-6-15(7-9-24)26-19-5-3-14(11-17(19)21)20(23)16-10-13(12-25)2-4-18(16)22/h2-5,10-12,15,23H,6-9,22H2,1H3/b23-20+
InChIKeyCXJPLJADYBXWDL-BSYVCWPDSA-N
MW371.87 g/mol
LogP3.62
Rot. Bonds5

About 4-amino-3-[3-chloro-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzaldehyde

4-amino-3-[3-chloro-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzaldehyde (PubChem CID 134567323) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is 4-amino-3-[3-chloro-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzaldehyde.

Molecular Properties

Compound Name4-amino-3-[3-chloro-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzaldehyde
PubChem CID134567323
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Name4-amino-3-[3-chloro-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzaldehyde
SMILES[H]/N=C(\c1ccc(OC2CCN(C)CC2)c(Cl)c1)c1cc(C=O)ccc1N
InChIInChI=1S/C20H22ClN3O2/c1-24-8-6-15(7-9-24)26-19-5-3-14(11-17(19)21)20(23)16-10-13(12-25)2-4-18(16)22/h2-5,10-12,15,23H,6-9,22H2,1H3/b23-20+
InChIKeyCXJPLJADYBXWDL-BSYVCWPDSA-N
XLogP3.62
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-amino-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]phenyl]-3-(2-chlorophenyl)urea
CID 134567191
2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-oxoacetic acid
CID 117456013
3-chloro-4-(1-methylpyrrolidin-3-yl)oxybenzoic acid
CID 115005380
3-bromo-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide
CID 82799029
4-amino-N-benzyl-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide
CID 134567100
1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]ethanamine
CID 62910695
2-chloro-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide
CID 55154725
methyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-hydroxyacetate
CID 117482639
4-amino-N-[cyclobutyl(pyridin-2-yl)methyl]-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide
CID 134567109
ethyl 2-(3-chloro-4-cyclopropyloxyphenyl)-2-oxoacetate
CID 117425135
2-amino-2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]acetic acid
CID 117458481
2-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide;hydrochloride
CID 82240674

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[3-chloro-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzaldehyde?
The IUPAC name of 4-amino-3-[3-chloro-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzaldehyde (CID 134567323) is 4-amino-3-[3-chloro-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzaldehyde.
What is the SMILES notation for 4-amino-3-[3-chloro-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzaldehyde?
The canonical SMILES for 4-amino-3-[3-chloro-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzaldehyde is [H]/N=C(\c1ccc(OC2CCN(C)CC2)c(Cl)c1)c1cc(C=O)ccc1N.
What is the InChIKey of 4-amino-3-[3-chloro-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzaldehyde?
The InChIKey is CXJPLJADYBXWDL-BSYVCWPDSA-N. The full InChI is InChI=1S/C20H22ClN3O2/c1-24-8-6-15(7-9-24)26-19-5-3-14(11-17(19)21)20(23)16-10-13(12-25)2-4-18(16)22/h2-5,10-12,15,23H,6-9,22H2,1H3/b23-20+.
What are the key properties of 4-amino-3-[3-chloro-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzaldehyde?
4-amino-3-[3-chloro-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzaldehyde has a molecular weight of 371.87 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[3-chloro-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzaldehyde is sourced from PubChem (CID 134567323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).