[(Z)-1-[4-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(diethylamino)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate

C34H36N4O4 — CID 145264488

IUPAC[(Z)-1-[4-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(diethylamino)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate
SMILESCCN(CC)c1ccc2c(N(c3ccc(/C(C)=N\OC(C)=O)cc3)c3ccc(/C(C)=N\OC(C)=O)cc3)cccc2c1
InChIInChI=1S/C34H36N4O4/c1-7-37(8-2)32-20-21-33-29(22-32)10-9-11-34(33)38(30-16-12-27(13-17-30)23(3)35-41-25(5)39)31-18-14-28(15-19-31)24(4)36-42-26(6)40/h9-22H,7-8H2,1-6H3/b35-23-,36-24-
InChIKeyUVTUNIGTUDNZFN-RXCNPGAZSA-N
MW564.69 g/mol
LogP7.73
Rot. Bonds10

About [(Z)-1-[4-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(diethylamino)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate

[(Z)-1-[4-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(diethylamino)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate (PubChem CID 145264488) has the molecular formula C34H36N4O4 and a molecular weight of 564.69 g/mol. Its IUPAC name is [(Z)-1-[4-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(diethylamino)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate.

Molecular Properties

Compound Name[(Z)-1-[4-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(diethylamino)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate
PubChem CID145264488
Molecular FormulaC34H36N4O4
Molecular Weight564.69 g/mol
Exact Mass564.27
IUPAC Name[(Z)-1-[4-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(diethylamino)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate
SMILESCCN(CC)c1ccc2c(N(c3ccc(/C(C)=N\OC(C)=O)cc3)c3ccc(/C(C)=N\OC(C)=O)cc3)cccc2c1
InChIInChI=1S/C34H36N4O4/c1-7-37(8-2)32-20-21-33-29(22-32)10-9-11-34(33)38(30-16-12-27(13-17-30)23(3)35-41-25(5)39)31-18-14-28(15-19-31)24(4)36-42-26(6)40/h9-22H,7-8H2,1-6H3/b35-23-,36-24-
InChIKeyUVTUNIGTUDNZFN-RXCNPGAZSA-N
XLogP7.73
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-1-[4-[3-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(2-phenylacetyl)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate
CID 145264431
[(Z)-1-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-5-[N-naphthalen-1-yl-3-(3-phenylpropyl)anilino]phenyl]ethylideneamino] acetate
CID 145264436
(1-naphthalen-2-ylethylideneamino) acetate
CID 54130886
N,N-diethyl-5-methylnaphthalen-2-amine
CID 22944612
[(Z)-[[3-[4-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-3-[2-hydroxyethyl(methyl)carbamoyl]-N-naphthalen-1-ylanilino]phenyl]-phenylmethylidene]amino] acetate
CID 145264444
[1-[4-[4-(N-acetyloxy-C-methylcarbonimidoyl)-N-[4-(4-bromobenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate
CID 76742398
[(Z)-1-[4-(N-[7-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-1H-indazol-4-yl]-4-benzoylanilino)phenyl]ethylideneamino] acetate
CID 145264435
[(Z)-[[4-[5-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-2-(2-cyclohexylethylsulfanyl)-N-naphthalen-1-ylanilino]phenyl]-phenylmethylidene]amino] acetate
CID 145264445
[1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-(4-carbazol-9-ylbenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate
CID 58289415
1-[1-acetyl-6-(diethylamino)naphthalen-2-yl]ethanone
CID 175411102
N-[1-[6-(diethylamino)naphthalen-1-yl]ethyl]-N-methyl-4-(4-methylphenyl)benzamide
CID 140524371
N,N-diethylpyren-2-amine
CID 122393290

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[4-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(diethylamino)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate?
The IUPAC name of [(Z)-1-[4-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(diethylamino)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate (CID 145264488) is [(Z)-1-[4-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(diethylamino)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate.
What is the SMILES notation for [(Z)-1-[4-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(diethylamino)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate?
The canonical SMILES for [(Z)-1-[4-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(diethylamino)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate is CCN(CC)c1ccc2c(N(c3ccc(/C(C)=N\OC(C)=O)cc3)c3ccc(/C(C)=N\OC(C)=O)cc3)cccc2c1.
What is the InChIKey of [(Z)-1-[4-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(diethylamino)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate?
The InChIKey is UVTUNIGTUDNZFN-RXCNPGAZSA-N. The full InChI is InChI=1S/C34H36N4O4/c1-7-37(8-2)32-20-21-33-29(22-32)10-9-11-34(33)38(30-16-12-27(13-17-30)23(3)35-41-25(5)39)31-18-14-28(15-19-31)24(4)36-42-26(6)40/h9-22H,7-8H2,1-6H3/b35-23-,36-24-.
What are the key properties of [(Z)-1-[4-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(diethylamino)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate?
[(Z)-1-[4-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(diethylamino)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate has a molecular weight of 564.69 g/mol, XLogP of 7.73, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[4-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(diethylamino)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate is sourced from PubChem (CID 145264488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).