N-[2-(diethylamino)ethyl]-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzamide

C22H31N3O3 — CID 135843643

IUPACN-[2-(diethylamino)ethyl]-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzamide
SMILESCCN(CC)CCNC(=O)c1ccc(/N=C/C2=C(O)CC(C)(C)CC2=O)cc1
InChIInChI=1S/C22H31N3O3/c1-5-25(6-2)12-11-23-21(28)16-7-9-17(10-8-16)24-15-18-19(26)13-22(3,4)14-20(18)27/h7-10,15,26H,5-6,11-14H2,1-4H3,(H,23,28)/b24-15+
InChIKeyRCAONEGDGLNVRY-BUVRLJJBSA-N
MW385.51 g/mol
LogP3.66
Rot. Bonds8

About N-[2-(diethylamino)ethyl]-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzamide

N-[2-(diethylamino)ethyl]-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzamide (PubChem CID 135843643) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzamide
PubChem CID135843643
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC NameN-[2-(diethylamino)ethyl]-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzamide
SMILESCCN(CC)CCNC(=O)c1ccc(/N=C/C2=C(O)CC(C)(C)CC2=O)cc1
InChIInChI=1S/C22H31N3O3/c1-5-25(6-2)12-11-23-21(28)16-7-9-17(10-8-16)24-15-18-19(26)13-22(3,4)14-20(18)27/h7-10,15,26H,5-6,11-14H2,1-4H3,(H,23,28)/b24-15+
InChIKeyRCAONEGDGLNVRY-BUVRLJJBSA-N
XLogP3.66
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4-anilinophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135457773
3-hydroxy-5,5-dimethyl-2-[(4-phenoxyphenyl)iminomethyl]cyclohex-2-en-1-one
CID 135678181
4-tert-butyl-N-[2-(diethylamino)ethyl]benzamide
CID 19165344
N-[2-(diethylamino)ethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793220
N-[2-(diethylamino)ethyl]-4-(dimethylamino)benzamide
CID 47101000
1-N,4-N-bis[3-(diethylamino)propyl]benzene-1,4-dicarboxamide
CID 2842708
N-[2-(diethylamino)ethyl]-4-(trifluoromethyl)benzamide
CID 3327071
4-amino-N-[2-(diethylamino)ethyl]benzamide;copper;hydrochloride
CID 70426685
4-amino-N-[2-(diethylamino)ethyl]-3-hydroxybenzamide
CID 18999797
4-[(1-aminocyclopropanecarbonyl)amino]-N-[2-(diethylamino)ethyl]benzamide;dihydrochloride
CID 119827819
N-[2-(diethylamino)ethyl]-4-pyrrolidin-1-ylbenzamide
CID 168514573
4-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-hydroxy-1H-indol-3-yl]methylideneamino]-N-[2-(diethylamino)ethyl]benzamide
CID 135925090

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzamide (CID 135843643) is N-[2-(diethylamino)ethyl]-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzamide is CCN(CC)CCNC(=O)c1ccc(/N=C/C2=C(O)CC(C)(C)CC2=O)cc1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzamide?
The InChIKey is RCAONEGDGLNVRY-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-5-25(6-2)12-11-23-21(28)16-7-9-17(10-8-16)24-15-18-19(26)13-22(3,4)14-20(18)27/h7-10,15,26H,5-6,11-14H2,1-4H3,(H,23,28)/b24-15+.
What are the key properties of N-[2-(diethylamino)ethyl]-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzamide?
N-[2-(diethylamino)ethyl]-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzamide has a molecular weight of 385.51 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzamide is sourced from PubChem (CID 135843643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).