N-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide

C31H29ClN4O3 — CID 77300983

IUPACN-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
SMILESO=C(NN=Cc1ccc(CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIInChI=1S/C31H29ClN4O3/c32-28-18-24(12-13-29(28)37)31(39)34-33-20-25-11-10-23(26-8-4-5-9-27(25)26)19-30(38)36-16-14-35(15-17-36)21-22-6-2-1-3-7-22/h1-13,18,20,37H,14-17,19,21H2,(H,34,39)
InChIKeyOXNFBAQEROAJOS-UHFFFAOYSA-N
MW541.05 g/mol
LogP4.85
Rot. Bonds7

About N-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide

N-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide (PubChem CID 77300983) has the molecular formula C31H29ClN4O3 and a molecular weight of 541.05 g/mol. Its IUPAC name is N-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
PubChem CID77300983
Molecular FormulaC31H29ClN4O3
Molecular Weight541.05 g/mol
Exact Mass540.19
IUPAC NameN-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
SMILESO=C(NN=Cc1ccc(CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIInChI=1S/C31H29ClN4O3/c32-28-18-24(12-13-29(28)37)31(39)34-33-20-25-11-10-23(26-8-4-5-9-27(25)26)19-30(38)36-16-14-35(15-17-36)21-22-6-2-1-3-7-22/h1-13,18,20,37H,14-17,19,21H2,(H,34,39)
InChIKeyOXNFBAQEROAJOS-UHFFFAOYSA-N
XLogP4.85
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.05
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-chloro-4-hydroxy-N-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide
CID 77301008
3-chloro-N-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 77350613
N-[(E)-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 59091666
3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]benzamide
CID 59091716
3-chloro-4-hydroxy-N-[[5-(pyrrolidin-1-ylmethyl)naphthalen-1-yl]methylideneamino]benzamide
CID 72514526
4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalene-1-carboxylic acid
CID 67483815
3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]ethyl]naphthalen-1-yl]methylideneamino]benzamide
CID 59092597
3-chloro-4-hydroxy-N-[[4-(3-phenylprop-1-enyl)naphthalen-1-yl]methylideneamino]benzamide
CID 72513914
3-chloro-N-[(E)-[4-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59092089
N-[(E)-[4-[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 59091609
3-chloro-N-[[4-[2-[2-(2,6-dichlorophenyl)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514298
3-chloro-N-[(E)-(4-fluoronaphthalen-1-yl)methylideneamino]-4-hydroxybenzamide
CID 59092067

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The IUPAC name of N-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide (CID 77300983) is N-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide.
What is the SMILES notation for N-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The canonical SMILES for N-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide is O=C(NN=Cc1ccc(CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc12)c1ccc(O)c(Cl)c1.
What is the InChIKey of N-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The InChIKey is OXNFBAQEROAJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN4O3/c32-28-18-24(12-13-29(28)37)31(39)34-33-20-25-11-10-23(26-8-4-5-9-27(25)26)19-30(38)36-16-14-35(15-17-36)21-22-6-2-1-3-7-22/h1-13,18,20,37H,14-17,19,21H2,(H,34,39).
What are the key properties of N-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?
N-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide has a molecular weight of 541.05 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide is sourced from PubChem (CID 77300983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).