4-amino-3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide;(E)-2-(methyliminomethyl)pent-2-enenitrile;(Z)-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine

C34H41N5O3 — CID 143927355

IUPAC4-amino-3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide;(E)-2-(methyliminomethyl)pent-2-enenitrile;(Z)-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine
SMILESC/C=C\C=N\C(C)=C\CC.CC/C=C(C#N)\C=N\C.COc1ccc(NC(=O)c2cc3ccccc3c(N)c2O)cc1
InChIInChI=1S/C18H16N2O3.C9H15N.C7H10N2/c1-23-13-8-6-12(7-9-13)20-18(22)15-10-11-4-2-3-5-14(11)16(19)17(15)21;1-4-6-8-10-9(3)7-5-2;1-3-4-7(5-8)6-9-2/h2-10,21H,19H2,1H3,(H,20,22);4,6-8H,5H2,1-3H3;4,6H,3H2,1-2H3/b;6-4-,9-7+,10-8+;7-4-,9-6+
InChIKeyXDZIQUSMBSPLKQ-NQQOVOSTSA-N
MW567.73 g/mol
LogP7.88
Rot. Bonds8

About 4-amino-3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide;(E)-2-(methyliminomethyl)pent-2-enenitrile;(Z)-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine

4-amino-3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide;(E)-2-(methyliminomethyl)pent-2-enenitrile;(Z)-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine (PubChem CID 143927355) has the molecular formula C34H41N5O3 and a molecular weight of 567.73 g/mol. Its IUPAC name is 4-amino-3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide;(E)-2-(methyliminomethyl)pent-2-enenitrile;(Z)-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine.

Molecular Properties

Compound Name4-amino-3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide;(E)-2-(methyliminomethyl)pent-2-enenitrile;(Z)-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine
PubChem CID143927355
Molecular FormulaC34H41N5O3
Molecular Weight567.73 g/mol
Exact Mass567.32
IUPAC Name4-amino-3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide;(E)-2-(methyliminomethyl)pent-2-enenitrile;(Z)-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine
SMILESC/C=C\C=N\C(C)=C\CC.CC/C=C(C#N)\C=N\C.COc1ccc(NC(=O)c2cc3ccccc3c(N)c2O)cc1
InChIInChI=1S/C18H16N2O3.C9H15N.C7H10N2/c1-23-13-8-6-12(7-9-13)20-18(22)15-10-11-4-2-3-5-14(11)16(19)17(15)21;1-4-6-8-10-9(3)7-5-2;1-3-4-7(5-8)6-9-2/h2-10,21H,19H2,1H3,(H,20,22);4,6-8H,5H2,1-3H3;4,6H,3H2,1-2H3/b;6-4-,9-7+,10-8+;7-4-,9-6+
InChIKeyXDZIQUSMBSPLKQ-NQQOVOSTSA-N
XLogP7.88
TPSA133.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.73
LogP ≤ 57.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OH_no_alk_B(1)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-(4-ethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide
CID 143927256
N-[4-(5-amino-4-cyano-1-pyrimidin-2-ylpyrrol-3-yl)phenyl]acetamide;4-amino-3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide
CID 143927359
N-(4-ethoxyphenyl)-3-hydroxy-4-phenyldiazenylnaphthalene-2-carboxamide
CID 155007361
4-amino-N-(3-chlorophenyl)-3-hydroxynaphthalene-2-carboxamide
CID 145215535
N-(4-methoxyphenyl)anthracene-9-carboxamide
CID 86045651
N-(4-methoxyphenyl)naphthalene-1-carboxamide;N-(4-methoxyphenyl)-2-naphthalen-2-ylacetamide
CID 143592435
2-(2-cyanophenyl)sulfanyl-N-(4-methoxyphenyl)benzamide
CID 3670324
2-chloro-4-ethyl-5-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
CID 136708113
2-chloro-5-ethyl-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
CID 136708119
4-[(9,10-dioxoanthracen-1-yl)diazenyl]-3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide
CID 136912096
2-cyano-3-(2-hydroxynaphthalen-1-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 1269810
2-chloro-6-ethyl-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
CID 136708125

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide;(E)-2-(methyliminomethyl)pent-2-enenitrile;(Z)-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine?
The IUPAC name of 4-amino-3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide;(E)-2-(methyliminomethyl)pent-2-enenitrile;(Z)-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine (CID 143927355) is 4-amino-3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide;(E)-2-(methyliminomethyl)pent-2-enenitrile;(Z)-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine.
What is the SMILES notation for 4-amino-3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide;(E)-2-(methyliminomethyl)pent-2-enenitrile;(Z)-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine?
The canonical SMILES for 4-amino-3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide;(E)-2-(methyliminomethyl)pent-2-enenitrile;(Z)-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine is C/C=C\C=N\C(C)=C\CC.CC/C=C(C#N)\C=N\C.COc1ccc(NC(=O)c2cc3ccccc3c(N)c2O)cc1.
What is the InChIKey of 4-amino-3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide;(E)-2-(methyliminomethyl)pent-2-enenitrile;(Z)-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine?
The InChIKey is XDZIQUSMBSPLKQ-NQQOVOSTSA-N. The full InChI is InChI=1S/C18H16N2O3.C9H15N.C7H10N2/c1-23-13-8-6-12(7-9-13)20-18(22)15-10-11-4-2-3-5-14(11)16(19)17(15)21;1-4-6-8-10-9(3)7-5-2;1-3-4-7(5-8)6-9-2/h2-10,21H,19H2,1H3,(H,20,22);4,6-8H,5H2,1-3H3;4,6H,3H2,1-2H3/b;6-4-,9-7+,10-8+;7-4-,9-6+.
What are the key properties of 4-amino-3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide;(E)-2-(methyliminomethyl)pent-2-enenitrile;(Z)-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine?
4-amino-3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide;(E)-2-(methyliminomethyl)pent-2-enenitrile;(Z)-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine has a molecular weight of 567.73 g/mol, XLogP of 7.88, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide;(E)-2-(methyliminomethyl)pent-2-enenitrile;(Z)-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine is sourced from PubChem (CID 143927355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).