methyl (1Z)-N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-2-carbonyl]methanehydrazonate

C21H18ClN5O3 — CID 142044640

IUPACmethyl (1Z)-N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-2-carbonyl]methanehydrazonate
SMILESCO/C=N\NC(=O)c1cc(NCc2ccc(OC)c(Cl)c2)c2cc(C#N)ccc2n1
InChIInChI=1S/C21H18ClN5O3/c1-29-12-25-27-21(28)19-9-18(15-7-13(10-23)3-5-17(15)26-19)24-11-14-4-6-20(30-2)16(22)8-14/h3-9,12H,11H2,1-2H3,(H,24,26)(H,27,28)/b25-12-
InChIKeyHAHJVEIWDOKZSL-ROTLSHHCSA-N
MW423.86 g/mol
LogP3.70
Rot. Bonds7

About methyl (1Z)-N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-2-carbonyl]methanehydrazonate

methyl (1Z)-N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-2-carbonyl]methanehydrazonate (PubChem CID 142044640) has the molecular formula C21H18ClN5O3 and a molecular weight of 423.86 g/mol. Its IUPAC name is methyl (1Z)-N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-2-carbonyl]methanehydrazonate.

Molecular Properties

Compound Namemethyl (1Z)-N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-2-carbonyl]methanehydrazonate
PubChem CID142044640
Molecular FormulaC21H18ClN5O3
Molecular Weight423.86 g/mol
Exact Mass423.11
IUPAC Namemethyl (1Z)-N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-2-carbonyl]methanehydrazonate
SMILESCO/C=N\NC(=O)c1cc(NCc2ccc(OC)c(Cl)c2)c2cc(C#N)ccc2n1
InChIInChI=1S/C21H18ClN5O3/c1-29-12-25-27-21(28)19-9-18(15-7-13(10-23)3-5-17(15)26-19)24-11-14-4-6-20(30-2)16(22)8-14/h3-9,12H,11H2,1-2H3,(H,24,26)(H,27,28)/b25-12-
InChIKeyHAHJVEIWDOKZSL-ROTLSHHCSA-N
XLogP3.70
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1Z)-N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-2-carbonyl]methanehydrazonate?
The IUPAC name of methyl (1Z)-N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-2-carbonyl]methanehydrazonate (CID 142044640) is methyl (1Z)-N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-2-carbonyl]methanehydrazonate.
What is the SMILES notation for methyl (1Z)-N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-2-carbonyl]methanehydrazonate?
The canonical SMILES for methyl (1Z)-N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-2-carbonyl]methanehydrazonate is CO/C=N\NC(=O)c1cc(NCc2ccc(OC)c(Cl)c2)c2cc(C#N)ccc2n1.
What is the InChIKey of methyl (1Z)-N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-2-carbonyl]methanehydrazonate?
The InChIKey is HAHJVEIWDOKZSL-ROTLSHHCSA-N. The full InChI is InChI=1S/C21H18ClN5O3/c1-29-12-25-27-21(28)19-9-18(15-7-13(10-23)3-5-17(15)26-19)24-11-14-4-6-20(30-2)16(22)8-14/h3-9,12H,11H2,1-2H3,(H,24,26)(H,27,28)/b25-12-.
What are the key properties of methyl (1Z)-N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-2-carbonyl]methanehydrazonate?
methyl (1Z)-N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-2-carbonyl]methanehydrazonate has a molecular weight of 423.86 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-2-carbonyl]methanehydrazonate is sourced from PubChem (CID 142044640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).