N-[(E)-1-anilino-5-(dimethylamino)-4-methyl-3-(methylamino)-1-oxopent-2-en-2-yl]-3-(ethoxymethyl)cyclohexane-1-carboxamide;1-chloro-4-ethoxybenzene;N-(methylideneamino)methanimine

C35H53ClN6O4 — CID 144905862

IUPACN-[(E)-1-anilino-5-(dimethylamino)-4-methyl-3-(methylamino)-1-oxopent-2-en-2-yl]-3-(ethoxymethyl)cyclohexane-1-carboxamide;1-chloro-4-ethoxybenzene;N-(methylideneamino)methanimine
SMILESC=NN=C.CCOCC1CCCC(C(=O)N/C(C(=O)Nc2ccccc2)=C(/NC)C(C)CN(C)C)C1.CCOc1ccc(Cl)cc1
InChIInChI=1S/C25H40N4O3.C8H9ClO.C2H4N2/c1-6-32-17-19-11-10-12-20(15-19)24(30)28-23(22(26-3)18(2)16-29(4)5)25(31)27-21-13-8-7-9-14-21;1-2-10-8-5-3-7(9)4-6-8;1-3-4-2/h7-9,13-14,18-20,26H,6,10-12,15-17H2,1-5H3,(H,27,31)(H,28,30);3-6H,2H2,1H3;1-2H2/b23-22+;;
InChIKeyZEUHCNDSLMCSLX-VPMNAVQSSA-N
MW657.30 g/mol
LogP6.25
Rot. Bonds14

About N-[(E)-1-anilino-5-(dimethylamino)-4-methyl-3-(methylamino)-1-oxopent-2-en-2-yl]-3-(ethoxymethyl)cyclohexane-1-carboxamide;1-chloro-4-ethoxybenzene;N-(methylideneamino)methanimine

N-[(E)-1-anilino-5-(dimethylamino)-4-methyl-3-(methylamino)-1-oxopent-2-en-2-yl]-3-(ethoxymethyl)cyclohexane-1-carboxamide;1-chloro-4-ethoxybenzene;N-(methylideneamino)methanimine (PubChem CID 144905862) has the molecular formula C35H53ClN6O4 and a molecular weight of 657.30 g/mol. Its IUPAC name is N-[(E)-1-anilino-5-(dimethylamino)-4-methyl-3-(methylamino)-1-oxopent-2-en-2-yl]-3-(ethoxymethyl)cyclohexane-1-carboxamide;1-chloro-4-ethoxybenzene;N-(methylideneamino)methanimine.

Molecular Properties

Compound NameN-[(E)-1-anilino-5-(dimethylamino)-4-methyl-3-(methylamino)-1-oxopent-2-en-2-yl]-3-(ethoxymethyl)cyclohexane-1-carboxamide;1-chloro-4-ethoxybenzene;N-(methylideneamino)methanimine
PubChem CID144905862
Molecular FormulaC35H53ClN6O4
Molecular Weight657.30 g/mol
Exact Mass656.38
IUPAC NameN-[(E)-1-anilino-5-(dimethylamino)-4-methyl-3-(methylamino)-1-oxopent-2-en-2-yl]-3-(ethoxymethyl)cyclohexane-1-carboxamide;1-chloro-4-ethoxybenzene;N-(methylideneamino)methanimine
SMILESC=NN=C.CCOCC1CCCC(C(=O)N/C(C(=O)Nc2ccccc2)=C(/NC)C(C)CN(C)C)C1.CCOc1ccc(Cl)cc1
InChIInChI=1S/C25H40N4O3.C8H9ClO.C2H4N2/c1-6-32-17-19-11-10-12-20(15-19)24(30)28-23(22(26-3)18(2)16-29(4)5)25(31)27-21-13-8-7-9-14-21;1-2-10-8-5-3-7(9)4-6-8;1-3-4-2/h7-9,13-14,18-20,26H,6,10-12,15-17H2,1-5H3,(H,27,31)(H,28,30);3-6H,2H2,1H3;1-2H2/b23-22+;;
InChIKeyZEUHCNDSLMCSLX-VPMNAVQSSA-N
XLogP6.25
TPSA116.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.30
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-anilino-5-(dimethylamino)-4-methyl-3-(methylamino)-1-oxopent-2-en-2-yl]-3-(ethoxymethyl)cyclohexane-1-carboxamide;1-chloro-4-ethoxybenzene;N-(methylideneamino)methanimine?
The IUPAC name of N-[(E)-1-anilino-5-(dimethylamino)-4-methyl-3-(methylamino)-1-oxopent-2-en-2-yl]-3-(ethoxymethyl)cyclohexane-1-carboxamide;1-chloro-4-ethoxybenzene;N-(methylideneamino)methanimine (CID 144905862) is N-[(E)-1-anilino-5-(dimethylamino)-4-methyl-3-(methylamino)-1-oxopent-2-en-2-yl]-3-(ethoxymethyl)cyclohexane-1-carboxamide;1-chloro-4-ethoxybenzene;N-(methylideneamino)methanimine.
What is the SMILES notation for N-[(E)-1-anilino-5-(dimethylamino)-4-methyl-3-(methylamino)-1-oxopent-2-en-2-yl]-3-(ethoxymethyl)cyclohexane-1-carboxamide;1-chloro-4-ethoxybenzene;N-(methylideneamino)methanimine?
The canonical SMILES for N-[(E)-1-anilino-5-(dimethylamino)-4-methyl-3-(methylamino)-1-oxopent-2-en-2-yl]-3-(ethoxymethyl)cyclohexane-1-carboxamide;1-chloro-4-ethoxybenzene;N-(methylideneamino)methanimine is C=NN=C.CCOCC1CCCC(C(=O)N/C(C(=O)Nc2ccccc2)=C(/NC)C(C)CN(C)C)C1.CCOc1ccc(Cl)cc1.
What is the InChIKey of N-[(E)-1-anilino-5-(dimethylamino)-4-methyl-3-(methylamino)-1-oxopent-2-en-2-yl]-3-(ethoxymethyl)cyclohexane-1-carboxamide;1-chloro-4-ethoxybenzene;N-(methylideneamino)methanimine?
The InChIKey is ZEUHCNDSLMCSLX-VPMNAVQSSA-N. The full InChI is InChI=1S/C25H40N4O3.C8H9ClO.C2H4N2/c1-6-32-17-19-11-10-12-20(15-19)24(30)28-23(22(26-3)18(2)16-29(4)5)25(31)27-21-13-8-7-9-14-21;1-2-10-8-5-3-7(9)4-6-8;1-3-4-2/h7-9,13-14,18-20,26H,6,10-12,15-17H2,1-5H3,(H,27,31)(H,28,30);3-6H,2H2,1H3;1-2H2/b23-22+;;.
What are the key properties of N-[(E)-1-anilino-5-(dimethylamino)-4-methyl-3-(methylamino)-1-oxopent-2-en-2-yl]-3-(ethoxymethyl)cyclohexane-1-carboxamide;1-chloro-4-ethoxybenzene;N-(methylideneamino)methanimine?
N-[(E)-1-anilino-5-(dimethylamino)-4-methyl-3-(methylamino)-1-oxopent-2-en-2-yl]-3-(ethoxymethyl)cyclohexane-1-carboxamide;1-chloro-4-ethoxybenzene;N-(methylideneamino)methanimine has a molecular weight of 657.30 g/mol, XLogP of 6.25, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-anilino-5-(dimethylamino)-4-methyl-3-(methylamino)-1-oxopent-2-en-2-yl]-3-(ethoxymethyl)cyclohexane-1-carboxamide;1-chloro-4-ethoxybenzene;N-(methylideneamino)methanimine is sourced from PubChem (CID 144905862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).