3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

C26H29ClN4O4 — CID 72513815

IUPAC3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
SMILESCCN(CCN(C)C)C(=O)COc1ccc(C=NNC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIInChI=1S/C26H29ClN4O4/c1-4-31(14-13-30(2)3)25(33)17-35-24-12-10-19(20-7-5-6-8-21(20)24)16-28-29-26(34)18-9-11-23(32)22(27)15-18/h5-12,15-16,32H,4,13-14,17H2,1-3H3,(H,29,34)
InChIKeyGCNRWCFNVTZKME-UHFFFAOYSA-N
MW497.00 g/mol
LogP3.75
Rot. Bonds10

About 3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (PubChem CID 72513815) has the molecular formula C26H29ClN4O4 and a molecular weight of 497.00 g/mol. Its IUPAC name is 3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
PubChem CID72513815
Molecular FormulaC26H29ClN4O4
Molecular Weight497.00 g/mol
Exact Mass496.19
IUPAC Name3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
SMILESCCN(CCN(C)C)C(=O)COc1ccc(C=NNC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIInChI=1S/C26H29ClN4O4/c1-4-31(14-13-30(2)3)25(33)17-35-24-12-10-19(20-7-5-6-8-21(20)24)16-28-29-26(34)18-9-11-23(32)22(27)15-18/h5-12,15-16,32H,4,13-14,17H2,1-3H3,(H,29,34)
InChIKeyGCNRWCFNVTZKME-UHFFFAOYSA-N
XLogP3.75
TPSA94.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 53.75
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-[2-(dimethylamino)ethyl-[(2-nitrophenyl)methyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72513805
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-N-[(E)-[4-[2-[cyanomethyl(methyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59092583
2-[benzyl-[2-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]amino]ethyl-ethoxy-oxoazanium
CID 72514397
3-chloro-4-hydroxy-N-[(E)-[4-[2-(methylamino)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide
CID 87419196
3-chloro-N-[(E)-[4-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59092089
3-chloro-4-hydroxy-N-[(E)-[4-(2-hydroxyethoxy)naphthalen-1-yl]methylideneamino]benzamide
CID 59092381
N-[(E)-[4-[2-[benzyl(2-pyridin-2-ylethyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 59091889
3-chloro-N-[[4-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72513791
3-chloro-N-[[4-[3-(diethylamino)-3-oxoprop-1-enyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514360
3-chloro-N-[(E)-[4-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59092370

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The IUPAC name of 3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (CID 72513815) is 3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for 3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for 3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is CCN(CCN(C)C)C(=O)COc1ccc(C=NNC(=O)c2ccc(O)c(Cl)c2)c2ccccc12.
What is the InChIKey of 3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The InChIKey is GCNRWCFNVTZKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4/c1-4-31(14-13-30(2)3)25(33)17-35-24-12-10-19(20-7-5-6-8-21(20)24)16-28-29-26(34)18-9-11-23(32)22(27)15-18/h5-12,15-16,32H,4,13-14,17H2,1-3H3,(H,29,34).
What are the key properties of 3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 497.00 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 72513815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).