[4-[(Z)-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate

C29H28N8O5 — CID 124544769

IUPAC[4-[(Z)-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
SMILESCCOc1cc(/C=N\Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H28N8O5/c1-2-41-25-18-20(10-15-24(25)42-26(38)21-11-13-23(14-12-21)37(39)40)19-30-35-28-32-27(31-22-8-4-3-5-9-22)33-29(34-28)36-16-6-7-17-36/h3-5,8-15,18-19H,2,6-7,16-17H2,1H3,(H2,31,32,33,34,35)/b30-19-
InChIKeyOVMVZZWPDMNUGM-FSGOGVSDSA-N
MW568.59 g/mol
LogP5.19
Rot. Bonds11

About [4-[(Z)-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate

[4-[(Z)-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate (PubChem CID 124544769) has the molecular formula C29H28N8O5 and a molecular weight of 568.59 g/mol. Its IUPAC name is [4-[(Z)-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
PubChem CID124544769
Molecular FormulaC29H28N8O5
Molecular Weight568.59 g/mol
Exact Mass568.22
IUPAC Name[4-[(Z)-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
SMILESCCOc1cc(/C=N\Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H28N8O5/c1-2-41-25-18-20(10-15-24(25)42-26(38)21-11-13-23(14-12-21)37(39)40)19-30-35-28-32-27(31-22-8-4-3-5-9-22)33-29(34-28)36-16-6-7-17-36/h3-5,8-15,18-19H,2,6-7,16-17H2,1H3,(H2,31,32,33,34,35)/b30-19-
InChIKeyOVMVZZWPDMNUGM-FSGOGVSDSA-N
XLogP5.19
TPSA157.00 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500568.59
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
CID 124544758
2-[4-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-1-morpholin-4-ylethanone
CID 126211379
4-N-(4-nitrophenyl)-2-N-[(E)-(4-nitrophenyl)methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 6321666
2-N-[(3,4-diethoxyphenyl)methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 3647634
N-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 126205804
[4-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate
CID 5340992
2-N-[(E)-(4-methylphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 92864195
2-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 56697815
2-N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 6245512
[4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 50870157
2-N-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 50870632
6-(azepan-1-yl)-2-N-[(4-chlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
CID 4030930

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate?
The IUPAC name of [4-[(Z)-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate (CID 124544769) is [4-[(Z)-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-[(Z)-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate?
The canonical SMILES for [4-[(Z)-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate is CCOc1cc(/C=N\Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-[(Z)-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate?
The InChIKey is OVMVZZWPDMNUGM-FSGOGVSDSA-N. The full InChI is InChI=1S/C29H28N8O5/c1-2-41-25-18-20(10-15-24(25)42-26(38)21-11-13-23(14-12-21)37(39)40)19-30-35-28-32-27(31-22-8-4-3-5-9-22)33-29(34-28)36-16-6-7-17-36/h3-5,8-15,18-19H,2,6-7,16-17H2,1H3,(H2,31,32,33,34,35)/b30-19-.
What are the key properties of [4-[(Z)-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate?
[4-[(Z)-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate has a molecular weight of 568.59 g/mol, XLogP of 5.19, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate is sourced from PubChem (CID 124544769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).