4-[7-(4-ethylpiperazin-1-yl)-5-(4-morpholin-4-ylanilino)-4-oxo-3H-naphthalen-1-yl]-N-methylbenzamide

C34H39N5O3 — CID 174626756

IUPAC4-[7-(4-ethylpiperazin-1-yl)-5-(4-morpholin-4-ylanilino)-4-oxo-3H-naphthalen-1-yl]-N-methylbenzamide
SMILESCCN1CCN(c2cc(Nc3ccc(N4CCOCC4)cc3)c3c(c2)C(c2ccc(C(=O)NC)cc2)=CCC3=O)CC1
InChIInChI=1S/C34H39N5O3/c1-3-37-14-16-38(17-15-37)28-22-30-29(24-4-6-25(7-5-24)34(41)35-2)12-13-32(40)33(30)31(23-28)36-26-8-10-27(11-9-26)39-18-20-42-21-19-39/h4-12,22-23,36H,3,13-21H2,1-2H3,(H,35,41)
InChIKeyCXBKFGAOWARUSX-UHFFFAOYSA-N
MW565.72 g/mol
LogP4.79
Rot. Bonds7

About 4-[7-(4-ethylpiperazin-1-yl)-5-(4-morpholin-4-ylanilino)-4-oxo-3H-naphthalen-1-yl]-N-methylbenzamide

4-[7-(4-ethylpiperazin-1-yl)-5-(4-morpholin-4-ylanilino)-4-oxo-3H-naphthalen-1-yl]-N-methylbenzamide (PubChem CID 174626756) has the molecular formula C34H39N5O3 and a molecular weight of 565.72 g/mol. Its IUPAC name is 4-[7-(4-ethylpiperazin-1-yl)-5-(4-morpholin-4-ylanilino)-4-oxo-3H-naphthalen-1-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[7-(4-ethylpiperazin-1-yl)-5-(4-morpholin-4-ylanilino)-4-oxo-3H-naphthalen-1-yl]-N-methylbenzamide
PubChem CID174626756
Molecular FormulaC34H39N5O3
Molecular Weight565.72 g/mol
Exact Mass565.31
IUPAC Name4-[7-(4-ethylpiperazin-1-yl)-5-(4-morpholin-4-ylanilino)-4-oxo-3H-naphthalen-1-yl]-N-methylbenzamide
SMILESCCN1CCN(c2cc(Nc3ccc(N4CCOCC4)cc3)c3c(c2)C(c2ccc(C(=O)NC)cc2)=CCC3=O)CC1
InChIInChI=1S/C34H39N5O3/c1-3-37-14-16-38(17-15-37)28-22-30-29(24-4-6-25(7-5-24)34(41)35-2)12-13-32(40)33(30)31(23-28)36-26-8-10-27(11-9-26)39-18-20-42-21-19-39/h4-12,22-23,36H,3,13-21H2,1-2H3,(H,35,41)
InChIKeyCXBKFGAOWARUSX-UHFFFAOYSA-N
XLogP4.79
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.72
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-methyl-4-[8-(4-morpholin-4-ylanilino)-1-oxo-2H-2,7-naphthyridin-4-yl]benzamide
CID 66886982
N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-pyridin-4-ylbenzamide
CID 71762286
4-morpholin-4-yl-N-[4-[4-[(4-morpholin-4-ylbenzoyl)amino]anilino]phenyl]benzamide
CID 67686927
N-[4-(4-ethylpiperazin-1-yl)phenyl]benzamide
CID 3837739
4-[(E)-3-[4-(4-ethylpiperazin-1-yl)-2-methylanilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 55560107
6-(4-ethylpiperazin-1-yl)-8-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenyl]-2H-2,7-naphthyridin-1-one
CID 58094600
N-[4-(4-ethylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 1090054
N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 42239391
3-[4-(4-ethylpiperazin-1-yl)anilino]-N-methoxy-N-methyl-4-nitrobenzamide
CID 89494145
4-morpholin-4-yl-N-[4-[4-(propylamino)benzoyl]phenyl]benzamide
CID 67112698
N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-(methylsulfanylmethyl)benzamide
CID 17403633
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 37043367

Frequently Asked Questions

What is the IUPAC name of 4-[7-(4-ethylpiperazin-1-yl)-5-(4-morpholin-4-ylanilino)-4-oxo-3H-naphthalen-1-yl]-N-methylbenzamide?
The IUPAC name of 4-[7-(4-ethylpiperazin-1-yl)-5-(4-morpholin-4-ylanilino)-4-oxo-3H-naphthalen-1-yl]-N-methylbenzamide (CID 174626756) is 4-[7-(4-ethylpiperazin-1-yl)-5-(4-morpholin-4-ylanilino)-4-oxo-3H-naphthalen-1-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[7-(4-ethylpiperazin-1-yl)-5-(4-morpholin-4-ylanilino)-4-oxo-3H-naphthalen-1-yl]-N-methylbenzamide?
The canonical SMILES for 4-[7-(4-ethylpiperazin-1-yl)-5-(4-morpholin-4-ylanilino)-4-oxo-3H-naphthalen-1-yl]-N-methylbenzamide is CCN1CCN(c2cc(Nc3ccc(N4CCOCC4)cc3)c3c(c2)C(c2ccc(C(=O)NC)cc2)=CCC3=O)CC1.
What is the InChIKey of 4-[7-(4-ethylpiperazin-1-yl)-5-(4-morpholin-4-ylanilino)-4-oxo-3H-naphthalen-1-yl]-N-methylbenzamide?
The InChIKey is CXBKFGAOWARUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O3/c1-3-37-14-16-38(17-15-37)28-22-30-29(24-4-6-25(7-5-24)34(41)35-2)12-13-32(40)33(30)31(23-28)36-26-8-10-27(11-9-26)39-18-20-42-21-19-39/h4-12,22-23,36H,3,13-21H2,1-2H3,(H,35,41).
What are the key properties of 4-[7-(4-ethylpiperazin-1-yl)-5-(4-morpholin-4-ylanilino)-4-oxo-3H-naphthalen-1-yl]-N-methylbenzamide?
4-[7-(4-ethylpiperazin-1-yl)-5-(4-morpholin-4-ylanilino)-4-oxo-3H-naphthalen-1-yl]-N-methylbenzamide has a molecular weight of 565.72 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(4-ethylpiperazin-1-yl)-5-(4-morpholin-4-ylanilino)-4-oxo-3H-naphthalen-1-yl]-N-methylbenzamide is sourced from PubChem (CID 174626756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).