N-[4-amino-3-(4-chlorophenyl)-4-imino-2-naphthalen-1-ylbutyl]-2-hydroxybenzamide

C27H24ClN3O2 — CID 90028342

IUPACN-[4-amino-3-(4-chlorophenyl)-4-imino-2-naphthalen-1-ylbutyl]-2-hydroxybenzamide
SMILES[H]/N=C(\N)C(c1ccc(Cl)cc1)C(CNC(=O)c1ccccc1O)c1cccc2ccccc12
InChIInChI=1S/C27H24ClN3O2/c28-19-14-12-18(13-15-19)25(26(29)30)23(16-31-27(33)22-9-3-4-11-24(22)32)21-10-5-7-17-6-1-2-8-20(17)21/h1-15,23,25,32H,16H2,(H3,29,30)(H,31,33)
InChIKeyQHHJLHQCXMSSPM-UHFFFAOYSA-N
MW457.96 g/mol
LogP5.43
Rot. Bonds7

About N-[4-amino-3-(4-chlorophenyl)-4-imino-2-naphthalen-1-ylbutyl]-2-hydroxybenzamide

N-[4-amino-3-(4-chlorophenyl)-4-imino-2-naphthalen-1-ylbutyl]-2-hydroxybenzamide (PubChem CID 90028342) has the molecular formula C27H24ClN3O2 and a molecular weight of 457.96 g/mol. Its IUPAC name is N-[4-amino-3-(4-chlorophenyl)-4-imino-2-naphthalen-1-ylbutyl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[4-amino-3-(4-chlorophenyl)-4-imino-2-naphthalen-1-ylbutyl]-2-hydroxybenzamide
PubChem CID90028342
Molecular FormulaC27H24ClN3O2
Molecular Weight457.96 g/mol
Exact Mass457.16
IUPAC NameN-[4-amino-3-(4-chlorophenyl)-4-imino-2-naphthalen-1-ylbutyl]-2-hydroxybenzamide
SMILES[H]/N=C(\N)C(c1ccc(Cl)cc1)C(CNC(=O)c1ccccc1O)c1cccc2ccccc12
InChIInChI=1S/C27H24ClN3O2/c28-19-14-12-18(13-15-19)25(26(29)30)23(16-31-27(33)22-9-3-4-11-24(22)32)21-10-5-7-17-6-1-2-8-20(17)21/h1-15,23,25,32H,16H2,(H3,29,30)(H,31,33)
InChIKeyQHHJLHQCXMSSPM-UHFFFAOYSA-N
XLogP5.43
TPSA99.20 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.96
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-amino-3-(2-fluorophenyl)-4-imino-2-[2-(trifluoromethyl)phenyl]butyl]-2-hydroxybenzamide
CID 90028863
5-chloro-N-(2-hydroxy-2-naphthalen-1-ylethyl)thiophene-2-carboxamide
CID 166326558
N-[2,3-bis(4-chlorophenyl)butyl]isoquinoline-8-carboxamide
CID 69377803
(S)-(4-chlorophenyl)-naphthalen-1-ylmethanol
CID 93489560
N-[(2R)-2-(dimethylamino)-2-naphthalen-1-ylethyl]naphthalene-1-carboxamide
CID 8701456
N-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-hydroxybenzamide
CID 51866833
N'-[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]-2-hydroxybenzohydrazide
CID 7535126
2-hydroxy-N-(2-methylpropyl)benzamide
CID 22947326
N-[(3-chlorophenyl)methyl]-2-hydroxybenzamide
CID 18105910
N-[2-[[2-(4-chlorophenyl)acetyl]amino]ethyl]naphthalene-1-carboxamide
CID 108573158
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-1H-indole-7-carboxamide
CID 111477059
2-bromo-N-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]benzamide
CID 112503708

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3-(4-chlorophenyl)-4-imino-2-naphthalen-1-ylbutyl]-2-hydroxybenzamide?
The IUPAC name of N-[4-amino-3-(4-chlorophenyl)-4-imino-2-naphthalen-1-ylbutyl]-2-hydroxybenzamide (CID 90028342) is N-[4-amino-3-(4-chlorophenyl)-4-imino-2-naphthalen-1-ylbutyl]-2-hydroxybenzamide.
What is the SMILES notation for N-[4-amino-3-(4-chlorophenyl)-4-imino-2-naphthalen-1-ylbutyl]-2-hydroxybenzamide?
The canonical SMILES for N-[4-amino-3-(4-chlorophenyl)-4-imino-2-naphthalen-1-ylbutyl]-2-hydroxybenzamide is [H]/N=C(\N)C(c1ccc(Cl)cc1)C(CNC(=O)c1ccccc1O)c1cccc2ccccc12.
What is the InChIKey of N-[4-amino-3-(4-chlorophenyl)-4-imino-2-naphthalen-1-ylbutyl]-2-hydroxybenzamide?
The InChIKey is QHHJLHQCXMSSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O2/c28-19-14-12-18(13-15-19)25(26(29)30)23(16-31-27(33)22-9-3-4-11-24(22)32)21-10-5-7-17-6-1-2-8-20(17)21/h1-15,23,25,32H,16H2,(H3,29,30)(H,31,33).
What are the key properties of N-[4-amino-3-(4-chlorophenyl)-4-imino-2-naphthalen-1-ylbutyl]-2-hydroxybenzamide?
N-[4-amino-3-(4-chlorophenyl)-4-imino-2-naphthalen-1-ylbutyl]-2-hydroxybenzamide has a molecular weight of 457.96 g/mol, XLogP of 5.43, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-3-(4-chlorophenyl)-4-imino-2-naphthalen-1-ylbutyl]-2-hydroxybenzamide is sourced from PubChem (CID 90028342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).