[2-[3-amino-4-(dimethylamino)phenyl]-5-methoxycyclohexyl]-(3,4,5-trimethoxyphenyl)methanone

C25H34N2O5 — CID 22491318

IUPAC[2-[3-amino-4-(dimethylamino)phenyl]-5-methoxycyclohexyl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)C2CC(OC)CCC2c2ccc(N(C)C)c(N)c2)cc(OC)c1OC
InChIInChI=1S/C25H34N2O5/c1-27(2)21-10-7-15(11-20(21)26)18-9-8-17(29-3)14-19(18)24(28)16-12-22(30-4)25(32-6)23(13-16)31-5/h7,10-13,17-19H,8-9,14,26H2,1-6H3
InChIKeyWLPDYRYPWGHKNM-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.14
Rot. Bonds8

About [2-[3-amino-4-(dimethylamino)phenyl]-5-methoxycyclohexyl]-(3,4,5-trimethoxyphenyl)methanone

[2-[3-amino-4-(dimethylamino)phenyl]-5-methoxycyclohexyl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 22491318) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is [2-[3-amino-4-(dimethylamino)phenyl]-5-methoxycyclohexyl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-[3-amino-4-(dimethylamino)phenyl]-5-methoxycyclohexyl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID22491318
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Name[2-[3-amino-4-(dimethylamino)phenyl]-5-methoxycyclohexyl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)C2CC(OC)CCC2c2ccc(N(C)C)c(N)c2)cc(OC)c1OC
InChIInChI=1S/C25H34N2O5/c1-27(2)21-10-7-15(11-20(21)26)18-9-8-17(29-3)14-19(18)24(28)16-12-22(30-4)25(32-6)23(13-16)31-5/h7,10-13,17-19H,8-9,14,26H2,1-6H3
InChIKeyWLPDYRYPWGHKNM-UHFFFAOYSA-N
XLogP4.14
TPSA83.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trimethoxy-N-(2-piperidin-1-ylphenyl)benzamide
CID 2803242
(2E)-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10991468
3-(3,4,5-Trimethoxybenzoyl)aniline
CID 11748175
N-[4-(3-acetylphenyl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide
CID 56945196
3,4,5-trimethoxy-N-(2-nitro-5-phenylphenyl)benzamide
CID 56946831
N-[5-carbamoyl-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]phenyl]-3,4,5-trimethoxybenzamide
CID 122187958
3-(3,4,5-trimethoxybenzoyl)-1H-quinoxalin-2-one
CID 141466063
(E)-N-(2-aminophenyl)-3-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]prop-2-enamide
CID 164618780
N-(3-acetylphenyl)-1-(3,4,5-trimethoxybenzoyl)-4-piperidinecarboxamide
CID 1075523
N-[2-(butyrylamino)phenyl]-3,4,5-trimethoxybenzamide
CID 1301613
3,4,5-trimethoxy-N-[2-[(3,4,5-trimethoxybenzoyl)amino]phenyl]benzamide
CID 2285718
3-[4-(Dimethylamino)anilino]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 6620854

Frequently Asked Questions

What is the IUPAC name of [2-[3-amino-4-(dimethylamino)phenyl]-5-methoxycyclohexyl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [2-[3-amino-4-(dimethylamino)phenyl]-5-methoxycyclohexyl]-(3,4,5-trimethoxyphenyl)methanone (CID 22491318) is [2-[3-amino-4-(dimethylamino)phenyl]-5-methoxycyclohexyl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [2-[3-amino-4-(dimethylamino)phenyl]-5-methoxycyclohexyl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [2-[3-amino-4-(dimethylamino)phenyl]-5-methoxycyclohexyl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)C2CC(OC)CCC2c2ccc(N(C)C)c(N)c2)cc(OC)c1OC.
What is the InChIKey of [2-[3-amino-4-(dimethylamino)phenyl]-5-methoxycyclohexyl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is WLPDYRYPWGHKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5/c1-27(2)21-10-7-15(11-20(21)26)18-9-8-17(29-3)14-19(18)24(28)16-12-22(30-4)25(32-6)23(13-16)31-5/h7,10-13,17-19H,8-9,14,26H2,1-6H3.
What are the key properties of [2-[3-amino-4-(dimethylamino)phenyl]-5-methoxycyclohexyl]-(3,4,5-trimethoxyphenyl)methanone?
[2-[3-amino-4-(dimethylamino)phenyl]-5-methoxycyclohexyl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 442.56 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-amino-4-(dimethylamino)phenyl]-5-methoxycyclohexyl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 22491318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).