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

C26H46N4O3 — CID 162362214

IUPAC(Z)-4-amino-N-[(1S)-2-[4-(1-methoxypentan-3-yl)anilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide;molecular hydrogen
SMILESCCC(CCOC)c1ccc(NOC[C@@H](NC(=O)C(/C=C\N)=N\C)C2CCC(C)CC2)cc1.[H][H].[H][H]
InChIInChI=1S/C26H42N4O3.2H2/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);2*1H/b16-14-,28-24-;;/t19?,20?,22?,25-;;/m1../s1
InChIKeyPBGUQZFHQZWXAD-JLMXMYGSSA-N
MW462.68 g/mol
LogP4.91
Rot. Bonds13

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

(Z)-4-amino-N-[(1S)-2-[4-(1-methoxypentan-3-yl)anilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide;molecular hydrogen (PubChem CID 162362214) has the molecular formula C26H46N4O3 and a molecular weight of 462.68 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 hydrogen.

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;molecular hydrogen
PubChem CID162362214
Molecular FormulaC26H46N4O3
Molecular Weight462.68 g/mol
Exact Mass462.36
IUPAC Name(Z)-4-amino-N-[(1S)-2-[4-(1-methoxypentan-3-yl)anilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide;molecular hydrogen
SMILESCCC(CCOC)c1ccc(NOC[C@@H](NC(=O)C(/C=C\N)=N\C)C2CCC(C)CC2)cc1.[H][H].[H][H]
InChIInChI=1S/C26H42N4O3.2H2/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);2*1H/b16-14-,28-24-;;/t19?,20?,22?,25-;;/m1../s1
InChIKeyPBGUQZFHQZWXAD-JLMXMYGSSA-N
XLogP4.91
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.68
LogP ≤ 54.91
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'}

Analyze (Z)-4-amino-N-[(1S)-2-[4-(1-methoxypentan-3-yl)anilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide;molecular hydrogen with MolForge

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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;molecular hydrogen?
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;molecular hydrogen (CID 162362214) is (Z)-4-amino-N-[(1S)-2-[4-(1-methoxypentan-3-yl)anilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide;molecular hydrogen.
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;molecular hydrogen?
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;molecular hydrogen is CCC(CCOC)c1ccc(NOC[C@@H](NC(=O)C(/C=C\N)=N\C)C2CCC(C)CC2)cc1.[H][H].[H][H].
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;molecular hydrogen?
The InChIKey is PBGUQZFHQZWXAD-JLMXMYGSSA-N. The full InChI is InChI=1S/C26H42N4O3.2H2/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);2*1H/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;molecular hydrogen?
(Z)-4-amino-N-[(1S)-2-[4-(1-methoxypentan-3-yl)anilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide;molecular hydrogen has a molecular weight of 462.68 g/mol, XLogP of 4.91, 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;molecular hydrogen is sourced from PubChem (CID 162362214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).