(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

C29H44N4O2 — CID 162362341

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
SMILESC=C(C)/C(=C(C)\C=N\C)c1ccc(NOC[C@@H](NC(=O)/C(=C/C)NC)C2CCC(C)(C)CC2)cc1
InChIInChI=1S/C29H44N4O2/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/h9-13,18,22,26,31,33H,2,14-17,19H2,1,3-8H3,(H,32,34)/b25-9-,27-21+,30-18+/t26-/m1/s1
InChIKeyOWTYIWFCTYYXFY-XQEXTDGYSA-N
MW480.70 g/mol
LogP5.90
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

(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 (PubChem CID 162362341) has the molecular formula C29H44N4O2 and a molecular weight of 480.70 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.

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
PubChem CID162362341
Molecular FormulaC29H44N4O2
Molecular Weight480.70 g/mol
Exact Mass480.35
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
SMILESC=C(C)/C(=C(C)\C=N\C)c1ccc(NOC[C@@H](NC(=O)/C(=C/C)NC)C2CCC(C)(C)CC2)cc1
InChIInChI=1S/C29H44N4O2/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/h9-13,18,22,26,31,33H,2,14-17,19H2,1,3-8H3,(H,32,34)/b25-9-,27-21+,30-18+/t26-/m1/s1
InChIKeyOWTYIWFCTYYXFY-XQEXTDGYSA-N
XLogP5.90
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.70
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 with MolForge

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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?
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 (CID 162362341) 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.
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?
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 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.
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?
The InChIKey is OWTYIWFCTYYXFY-XQEXTDGYSA-N. The full InChI is InChI=1S/C29H44N4O2/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/h9-13,18,22,26,31,33H,2,14-17,19H2,1,3-8H3,(H,32,34)/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?
(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 has a molecular weight of 480.70 g/mol, XLogP of 5.90, 11 rotatable bonds, 3 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 162362341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).