(Z)-N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-[(3E)-2,4-dimethyl-5-methyliminopenta-1,3-dien-3-yl]anilino]oxyethyl]-2-(methylamino)but-2-enamide;methanimine;molecular hydrogen

C30H51N5O2 — CID 162362340

IUPAC(Z)-N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-[(3E)-2,4-dimethyl-5-methyliminopenta-1,3-dien-3-yl]anilino]oxyethyl]-2-(methylamino)but-2-enamide;methanimine;molecular hydrogen
SMILESC=C(C)/C(=C(C)\C=N\C)c1ccc(NOC[C@@H](NC(=O)/C(=C/C)NC)C2CCC(C)(C)CC2)cc1.[H]N=C.[H][H].[H][H]
InChIInChI=1S/C29H44N4O2.CH3N.2H2/c1-9-25(31-8)28(34)32-26(22-14-16-29(5,6)17-15-22)19-35-33-24-12-10-23(11-13-24)27(20(2)3)21(4)18-30-7;1-2;;/h9-13,18,22,26,31,33H,2,14-17,19H2,1,3-8H3,(H,32,34);2H,1H2;2*1H/b25-9-,27-21+,30-18+;;;/t26-;;;/m1.../s1
InChIKeyMLUSBWLZFAXNSX-NROMXLFLSA-N
MW513.77 g/mol
LogP6.66
Rot. Bonds11

About (Z)-N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-[(3E)-2,4-dimethyl-5-methyliminopenta-1,3-dien-3-yl]anilino]oxyethyl]-2-(methylamino)but-2-enamide;methanimine;molecular hydrogen

(Z)-N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-[(3E)-2,4-dimethyl-5-methyliminopenta-1,3-dien-3-yl]anilino]oxyethyl]-2-(methylamino)but-2-enamide;methanimine;molecular hydrogen (PubChem CID 162362340) has the molecular formula C30H51N5O2 and a molecular weight of 513.77 g/mol. Its IUPAC name is (Z)-N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-[(3E)-2,4-dimethyl-5-methyliminopenta-1,3-dien-3-yl]anilino]oxyethyl]-2-(methylamino)but-2-enamide;methanimine;molecular hydrogen.

Molecular Properties

Compound Name(Z)-N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-[(3E)-2,4-dimethyl-5-methyliminopenta-1,3-dien-3-yl]anilino]oxyethyl]-2-(methylamino)but-2-enamide;methanimine;molecular hydrogen
PubChem CID162362340
Molecular FormulaC30H51N5O2
Molecular Weight513.77 g/mol
Exact Mass513.40
IUPAC Name(Z)-N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-[(3E)-2,4-dimethyl-5-methyliminopenta-1,3-dien-3-yl]anilino]oxyethyl]-2-(methylamino)but-2-enamide;methanimine;molecular hydrogen
SMILESC=C(C)/C(=C(C)\C=N\C)c1ccc(NOC[C@@H](NC(=O)/C(=C/C)NC)C2CCC(C)(C)CC2)cc1.[H]N=C.[H][H].[H][H]
InChIInChI=1S/C29H44N4O2.CH3N.2H2/c1-9-25(31-8)28(34)32-26(22-14-16-29(5,6)17-15-22)19-35-33-24-12-10-23(11-13-24)27(20(2)3)21(4)18-30-7;1-2;;/h9-13,18,22,26,31,33H,2,14-17,19H2,1,3-8H3,(H,32,34);2H,1H2;2*1H/b25-9-,27-21+,30-18+;;;/t26-;;;/m1.../s1
InChIKeyMLUSBWLZFAXNSX-NROMXLFLSA-N
XLogP6.66
TPSA98.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.77
LogP ≤ 56.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (Z)-N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-[(3E)-2,4-dimethyl-5-methyliminopenta-1,3-dien-3-yl]anilino]oxyethyl]-2-(methylamino)but-2-enamide;methanimine;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-[(3E)-2,4-dimethyl-5-methyliminopenta-1,3-dien-3-yl]anilino]oxyethyl]-2-(methylamino)but-2-enamide;methanimine;molecular hydrogen?
The IUPAC name of (Z)-N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-[(3E)-2,4-dimethyl-5-methyliminopenta-1,3-dien-3-yl]anilino]oxyethyl]-2-(methylamino)but-2-enamide;methanimine;molecular hydrogen (CID 162362340) is (Z)-N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-[(3E)-2,4-dimethyl-5-methyliminopenta-1,3-dien-3-yl]anilino]oxyethyl]-2-(methylamino)but-2-enamide;methanimine;molecular hydrogen.
What is the SMILES notation for (Z)-N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-[(3E)-2,4-dimethyl-5-methyliminopenta-1,3-dien-3-yl]anilino]oxyethyl]-2-(methylamino)but-2-enamide;methanimine;molecular hydrogen?
The canonical SMILES for (Z)-N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-[(3E)-2,4-dimethyl-5-methyliminopenta-1,3-dien-3-yl]anilino]oxyethyl]-2-(methylamino)but-2-enamide;methanimine;molecular hydrogen is C=C(C)/C(=C(C)\C=N\C)c1ccc(NOC[C@@H](NC(=O)/C(=C/C)NC)C2CCC(C)(C)CC2)cc1.[H]N=C.[H][H].[H][H].
What is the InChIKey of (Z)-N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-[(3E)-2,4-dimethyl-5-methyliminopenta-1,3-dien-3-yl]anilino]oxyethyl]-2-(methylamino)but-2-enamide;methanimine;molecular hydrogen?
The InChIKey is MLUSBWLZFAXNSX-NROMXLFLSA-N. The full InChI is InChI=1S/C29H44N4O2.CH3N.2H2/c1-9-25(31-8)28(34)32-26(22-14-16-29(5,6)17-15-22)19-35-33-24-12-10-23(11-13-24)27(20(2)3)21(4)18-30-7;1-2;;/h9-13,18,22,26,31,33H,2,14-17,19H2,1,3-8H3,(H,32,34);2H,1H2;2*1H/b25-9-,27-21+,30-18+;;;/t26-;;;/m1.../s1.
What are the key properties of (Z)-N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-[(3E)-2,4-dimethyl-5-methyliminopenta-1,3-dien-3-yl]anilino]oxyethyl]-2-(methylamino)but-2-enamide;methanimine;molecular hydrogen?
(Z)-N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-[(3E)-2,4-dimethyl-5-methyliminopenta-1,3-dien-3-yl]anilino]oxyethyl]-2-(methylamino)but-2-enamide;methanimine;molecular hydrogen has a molecular weight of 513.77 g/mol, XLogP of 6.66, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-[(3E)-2,4-dimethyl-5-methyliminopenta-1,3-dien-3-yl]anilino]oxyethyl]-2-(methylamino)but-2-enamide;methanimine;molecular hydrogen is sourced from PubChem (CID 162362340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).