5-chloro-2-methanimidoyl-3-(4-phenylpiperidin-1-yl)aniline

C18H20ClN3 — CID 121325864

IUPAC5-chloro-2-methanimidoyl-3-(4-phenylpiperidin-1-yl)aniline
SMILES[H]/N=C/c1c(N)cc(Cl)cc1N1CCC(c2ccccc2)CC1
InChIInChI=1S/C18H20ClN3/c19-15-10-17(21)16(12-20)18(11-15)22-8-6-14(7-9-22)13-4-2-1-3-5-13/h1-5,10-12,14,20H,6-9,21H2/b20-12+
InChIKeyIHGZOGZEWLDISG-UDWIEESQSA-N
MW313.83 g/mol
LogP4.30
Rot. Bonds3

About 5-chloro-2-methanimidoyl-3-(4-phenylpiperidin-1-yl)aniline

5-chloro-2-methanimidoyl-3-(4-phenylpiperidin-1-yl)aniline (PubChem CID 121325864) has the molecular formula C18H20ClN3 and a molecular weight of 313.83 g/mol. Its IUPAC name is 5-chloro-2-methanimidoyl-3-(4-phenylpiperidin-1-yl)aniline.

Molecular Properties

Compound Name5-chloro-2-methanimidoyl-3-(4-phenylpiperidin-1-yl)aniline
PubChem CID121325864
Molecular FormulaC18H20ClN3
Molecular Weight313.83 g/mol
Exact Mass313.13
IUPAC Name5-chloro-2-methanimidoyl-3-(4-phenylpiperidin-1-yl)aniline
SMILES[H]/N=C/c1c(N)cc(Cl)cc1N1CCC(c2ccccc2)CC1
InChIInChI=1S/C18H20ClN3/c19-15-10-17(21)16(12-20)18(11-15)22-8-6-14(7-9-22)13-4-2-1-3-5-13/h1-5,10-12,14,20H,6-9,21H2/b20-12+
InChIKeyIHGZOGZEWLDISG-UDWIEESQSA-N
XLogP4.30
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-5-chloro-2-methanimidoylphenyl)-N-methylpiperidin-4-amine
CID 121326495
5-chloro-2-methanimidoyl-3-(4-nitroso-4-phenylpiperidin-1-yl)aniline
CID 121326249
2-(4-phenylpiperidin-1-yl)aniline
CID 139916911
3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-5-chloro-2-methanimidoylaniline
CID 163781869
8-(3-amino-5-chloro-2-methanimidoylphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 121326921
8-(3-amino-5-chloro-2-methanimidoylphenyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
CID 121326527
1-[6-(3-amino-5-chloro-2-methanimidoylphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
CID 121326934
1-amino-8-(3-amino-5-chloro-2-methanimidoylphenyl)-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 121325924
8-(3-amino-5-chloro-2-methanimidoylphenyl)-6-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 156523451
4-chloro-6-(3-phenylpyrrolidin-1-yl)pyrimidin-2-amine
CID 78984004
2-(4-phenylpiperidin-1-yl)benzoic acid
CID 125468631
3-[4-(benzenesulfonyl)piperazin-1-yl]-2-methanimidoylaniline
CID 121326680

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methanimidoyl-3-(4-phenylpiperidin-1-yl)aniline?
The IUPAC name of 5-chloro-2-methanimidoyl-3-(4-phenylpiperidin-1-yl)aniline (CID 121325864) is 5-chloro-2-methanimidoyl-3-(4-phenylpiperidin-1-yl)aniline.
What is the SMILES notation for 5-chloro-2-methanimidoyl-3-(4-phenylpiperidin-1-yl)aniline?
The canonical SMILES for 5-chloro-2-methanimidoyl-3-(4-phenylpiperidin-1-yl)aniline is [H]/N=C/c1c(N)cc(Cl)cc1N1CCC(c2ccccc2)CC1.
What is the InChIKey of 5-chloro-2-methanimidoyl-3-(4-phenylpiperidin-1-yl)aniline?
The InChIKey is IHGZOGZEWLDISG-UDWIEESQSA-N. The full InChI is InChI=1S/C18H20ClN3/c19-15-10-17(21)16(12-20)18(11-15)22-8-6-14(7-9-22)13-4-2-1-3-5-13/h1-5,10-12,14,20H,6-9,21H2/b20-12+.
What are the key properties of 5-chloro-2-methanimidoyl-3-(4-phenylpiperidin-1-yl)aniline?
5-chloro-2-methanimidoyl-3-(4-phenylpiperidin-1-yl)aniline has a molecular weight of 313.83 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methanimidoyl-3-(4-phenylpiperidin-1-yl)aniline is sourced from PubChem (CID 121325864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).