(Z)-4-amino-N-[(1S)-2-[4-(1-methoxypentan-3-yl)anilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide

C26H42N4O3 — CID 162362215

IUPAC(Z)-4-amino-N-[(1S)-2-[4-(1-methoxypentan-3-yl)anilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide
SMILESCCC(CCOC)c1ccc(NOC[C@@H](NC(=O)C(/C=C\N)=N\C)C2CCC(C)CC2)cc1
InChIInChI=1S/C26H42N4O3/c1-5-20(15-17-32-4)21-10-12-23(13-11-21)30-33-18-25(22-8-6-19(2)7-9-22)29-26(31)24(28-3)14-16-27/h10-14,16,19-20,22,25,30H,5-9,15,17-18,27H2,1-4H3,(H,29,31)/b16-14-,28-24-/t19?,20?,22?,25-/m1/s1
InChIKeyONZRSAAUBKEYAH-XFYBHFQZSA-N
MW458.65 g/mol
LogP4.41
Rot. Bonds13

About (Z)-4-amino-N-[(1S)-2-[4-(1-methoxypentan-3-yl)anilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide

(Z)-4-amino-N-[(1S)-2-[4-(1-methoxypentan-3-yl)anilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide (PubChem CID 162362215) has the molecular formula C26H42N4O3 and a molecular weight of 458.65 g/mol. Its IUPAC name is (Z)-4-amino-N-[(1S)-2-[4-(1-methoxypentan-3-yl)anilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide.

Molecular Properties

Compound Name(Z)-4-amino-N-[(1S)-2-[4-(1-methoxypentan-3-yl)anilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide
PubChem CID162362215
Molecular FormulaC26H42N4O3
Molecular Weight458.65 g/mol
Exact Mass458.33
IUPAC Name(Z)-4-amino-N-[(1S)-2-[4-(1-methoxypentan-3-yl)anilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide
SMILESCCC(CCOC)c1ccc(NOC[C@@H](NC(=O)C(/C=C\N)=N\C)C2CCC(C)CC2)cc1
InChIInChI=1S/C26H42N4O3/c1-5-20(15-17-32-4)21-10-12-23(13-11-21)30-33-18-25(22-8-6-19(2)7-9-22)29-26(31)24(28-3)14-16-27/h10-14,16,19-20,22,25,30H,5-9,15,17-18,27H2,1-4H3,(H,29,31)/b16-14-,28-24-/t19?,20?,22?,25-/m1/s1
InChIKeyONZRSAAUBKEYAH-XFYBHFQZSA-N
XLogP4.41
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.65
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 (Z)-4-amino-N-[(1S)-2-[4-(1-methoxypentan-3-yl)anilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide?
The IUPAC name of (Z)-4-amino-N-[(1S)-2-[4-(1-methoxypentan-3-yl)anilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide (CID 162362215) is (Z)-4-amino-N-[(1S)-2-[4-(1-methoxypentan-3-yl)anilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide.
What is the SMILES notation for (Z)-4-amino-N-[(1S)-2-[4-(1-methoxypentan-3-yl)anilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide?
The canonical SMILES for (Z)-4-amino-N-[(1S)-2-[4-(1-methoxypentan-3-yl)anilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide is CCC(CCOC)c1ccc(NOC[C@@H](NC(=O)C(/C=C\N)=N\C)C2CCC(C)CC2)cc1.
What is the InChIKey of (Z)-4-amino-N-[(1S)-2-[4-(1-methoxypentan-3-yl)anilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide?
The InChIKey is ONZRSAAUBKEYAH-XFYBHFQZSA-N. The full InChI is InChI=1S/C26H42N4O3/c1-5-20(15-17-32-4)21-10-12-23(13-11-21)30-33-18-25(22-8-6-19(2)7-9-22)29-26(31)24(28-3)14-16-27/h10-14,16,19-20,22,25,30H,5-9,15,17-18,27H2,1-4H3,(H,29,31)/b16-14-,28-24-/t19?,20?,22?,25-/m1/s1.
What are the key properties of (Z)-4-amino-N-[(1S)-2-[4-(1-methoxypentan-3-yl)anilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide?
(Z)-4-amino-N-[(1S)-2-[4-(1-methoxypentan-3-yl)anilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide has a molecular weight of 458.65 g/mol, XLogP of 4.41, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-N-[(1S)-2-[4-(1-methoxypentan-3-yl)anilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide is sourced from PubChem (CID 162362215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).