N-[(E)-[4-[2-[benzyl(2-pyridin-2-ylethyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide

C34H29ClN4O4 — CID 59091889

IUPACN-[(E)-[4-[2-[benzyl(2-pyridin-2-ylethyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
SMILESO=C(N/N=C/c1ccc(OCC(=O)N(CCc2ccccn2)Cc2ccccc2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIInChI=1S/C34H29ClN4O4/c35-30-20-25(13-15-31(30)40)34(42)38-37-21-26-14-16-32(29-12-5-4-11-28(26)29)43-23-33(41)39(22-24-8-2-1-3-9-24)19-17-27-10-6-7-18-36-27/h1-16,18,20-21,40H,17,19,22-23H2,(H,38,42)/b37-21+
InChIKeyPFDGDMKVLZCVPM-FDALDRLYSA-N
MW593.08 g/mol
LogP6.01
Rot. Bonds11

About N-[(E)-[4-[2-[benzyl(2-pyridin-2-ylethyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide

N-[(E)-[4-[2-[benzyl(2-pyridin-2-ylethyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide (PubChem CID 59091889) has the molecular formula C34H29ClN4O4 and a molecular weight of 593.08 g/mol. Its IUPAC name is N-[(E)-[4-[2-[benzyl(2-pyridin-2-ylethyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[(E)-[4-[2-[benzyl(2-pyridin-2-ylethyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
PubChem CID59091889
Molecular FormulaC34H29ClN4O4
Molecular Weight593.08 g/mol
Exact Mass592.19
IUPAC NameN-[(E)-[4-[2-[benzyl(2-pyridin-2-ylethyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
SMILESO=C(N/N=C/c1ccc(OCC(=O)N(CCc2ccccn2)Cc2ccccc2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIInChI=1S/C34H29ClN4O4/c35-30-20-25(13-15-31(30)40)34(42)38-37-21-26-14-16-32(29-12-5-4-11-28(26)29)43-23-33(41)39(22-24-8-2-1-3-9-24)19-17-27-10-6-7-18-36-27/h1-16,18,20-21,40H,17,19,22-23H2,(H,38,42)/b37-21+
InChIKeyPFDGDMKVLZCVPM-FDALDRLYSA-N
XLogP6.01
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.08
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-N-[[4-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72513791
2-[benzyl-[2-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]amino]ethyl-ethoxy-oxoazanium
CID 72514397
3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72513815
3-chloro-4-hydroxy-N-[[4-[2-[(4-methylphenyl)methyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide
CID 72514327
3-chloro-N-[(E)-[4-[2-[cyanomethyl(methyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59092583
3-chloro-N-[(E)-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59092111
3-chloro-N-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514166
3-chloro-4-hydroxy-N-[(E)-[4-[2-(methylamino)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide
CID 87419196
3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-[(2-nitrophenyl)methyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72513805
3-chloro-4-hydroxy-N-[(E)-[4-(2-hydroxyethoxy)naphthalen-1-yl]methylideneamino]benzamide
CID 59092381
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-N-[(E)-[4-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59091778

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[2-[benzyl(2-pyridin-2-ylethyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The IUPAC name of N-[(E)-[4-[2-[benzyl(2-pyridin-2-ylethyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide (CID 59091889) is N-[(E)-[4-[2-[benzyl(2-pyridin-2-ylethyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide.
What is the SMILES notation for N-[(E)-[4-[2-[benzyl(2-pyridin-2-ylethyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The canonical SMILES for N-[(E)-[4-[2-[benzyl(2-pyridin-2-ylethyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide is O=C(N/N=C/c1ccc(OCC(=O)N(CCc2ccccn2)Cc2ccccc2)c2ccccc12)c1ccc(O)c(Cl)c1.
What is the InChIKey of N-[(E)-[4-[2-[benzyl(2-pyridin-2-ylethyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The InChIKey is PFDGDMKVLZCVPM-FDALDRLYSA-N. The full InChI is InChI=1S/C34H29ClN4O4/c35-30-20-25(13-15-31(30)40)34(42)38-37-21-26-14-16-32(29-12-5-4-11-28(26)29)43-23-33(41)39(22-24-8-2-1-3-9-24)19-17-27-10-6-7-18-36-27/h1-16,18,20-21,40H,17,19,22-23H2,(H,38,42)/b37-21+.
What are the key properties of N-[(E)-[4-[2-[benzyl(2-pyridin-2-ylethyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?
N-[(E)-[4-[2-[benzyl(2-pyridin-2-ylethyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide has a molecular weight of 593.08 g/mol, XLogP of 6.01, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[2-[benzyl(2-pyridin-2-ylethyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide is sourced from PubChem (CID 59091889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).