4-butoxy-N-[[1-(dimethylamino)-4,4-difluorocyclohexyl]methyl]-3,5-dimethylbenzamide

C22H34F2N2O2 — CID 71616130

IUPAC4-butoxy-N-[[1-(dimethylamino)-4,4-difluorocyclohexyl]methyl]-3,5-dimethylbenzamide
SMILESCCCCOc1c(C)cc(C(=O)NCC2(N(C)C)CCC(F)(F)CC2)cc1C
InChIInChI=1S/C22H34F2N2O2/c1-6-7-12-28-19-16(2)13-18(14-17(19)3)20(27)25-15-21(26(4)5)8-10-22(23,24)11-9-21/h13-14H,6-12,15H2,1-5H3,(H,25,27)
InChIKeyNMBQZUOFFKIMQU-UHFFFAOYSA-N
MW396.52 g/mol
LogP4.72
Rot. Bonds8

About 4-butoxy-N-[[1-(dimethylamino)-4,4-difluorocyclohexyl]methyl]-3,5-dimethylbenzamide

4-butoxy-N-[[1-(dimethylamino)-4,4-difluorocyclohexyl]methyl]-3,5-dimethylbenzamide (PubChem CID 71616130) has the molecular formula C22H34F2N2O2 and a molecular weight of 396.52 g/mol. Its IUPAC name is 4-butoxy-N-[[1-(dimethylamino)-4,4-difluorocyclohexyl]methyl]-3,5-dimethylbenzamide.

Molecular Properties

Compound Name4-butoxy-N-[[1-(dimethylamino)-4,4-difluorocyclohexyl]methyl]-3,5-dimethylbenzamide
PubChem CID71616130
Molecular FormulaC22H34F2N2O2
Molecular Weight396.52 g/mol
Exact Mass396.26
IUPAC Name4-butoxy-N-[[1-(dimethylamino)-4,4-difluorocyclohexyl]methyl]-3,5-dimethylbenzamide
SMILESCCCCOc1c(C)cc(C(=O)NCC2(N(C)C)CCC(F)(F)CC2)cc1C
InChIInChI=1S/C22H34F2N2O2/c1-6-7-12-28-19-16(2)13-18(14-17(19)3)20(27)25-15-21(26(4)5)8-10-22(23,24)11-9-21/h13-14H,6-12,15H2,1-5H3,(H,25,27)
InChIKeyNMBQZUOFFKIMQU-UHFFFAOYSA-N
XLogP4.72
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(dimethylamino)cyclopentyl]methyl]-3,4,5-trimethoxybenzamide
CID 39915609
N-[[1-(dimethylamino)cyclohexyl]methyl]-3,4,5-trimethoxybenzamide;hydrochloride
CID 21409874
methyl 3-(4-butoxy-3,5-dimethylphenyl)-3-oxopropanoate
CID 71097490
N-[[1-(dimethylamino)cyclopropyl]methyl]-4-phenoxybenzamide
CID 167985383
3-bromo-5-chloro-N-[[1-(dimethylamino)cyclohexyl]methyl]benzamide
CID 107952216
4-butoxy-N-[2-(dimethylamino)-2-phenylethyl]-3,5-dimethylbenzamide;4-butoxy-3,5-dimethylbenzoic acid;N,N-dimethyl-1-phenylethane-1,2-diamine
CID 158259954
2-amino-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-methylpyridine-4-carboxamide
CID 105420310
4-butoxy-3,5-dimethoxy-N-[(4-morpholin-4-yloxan-4-yl)methyl]benzamide
CID 71617633
(4-butoxy-3,5-dimethylphenyl) acetate
CID 91036893
N-[[1-(dimethylamino)cycloheptyl]methyl]-3-methyl-4-nitrobenzamide
CID 16960831
butyl 2-(4-carbamoyl-2,6-dimethylphenoxy)acetate
CID 65453910
N-[[1-(dimethylamino)cyclopropyl]methyl]-5-methyl-1,2-thiazole-3-carboxamide
CID 126819064

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[[1-(dimethylamino)-4,4-difluorocyclohexyl]methyl]-3,5-dimethylbenzamide?
The IUPAC name of 4-butoxy-N-[[1-(dimethylamino)-4,4-difluorocyclohexyl]methyl]-3,5-dimethylbenzamide (CID 71616130) is 4-butoxy-N-[[1-(dimethylamino)-4,4-difluorocyclohexyl]methyl]-3,5-dimethylbenzamide.
What is the SMILES notation for 4-butoxy-N-[[1-(dimethylamino)-4,4-difluorocyclohexyl]methyl]-3,5-dimethylbenzamide?
The canonical SMILES for 4-butoxy-N-[[1-(dimethylamino)-4,4-difluorocyclohexyl]methyl]-3,5-dimethylbenzamide is CCCCOc1c(C)cc(C(=O)NCC2(N(C)C)CCC(F)(F)CC2)cc1C.
What is the InChIKey of 4-butoxy-N-[[1-(dimethylamino)-4,4-difluorocyclohexyl]methyl]-3,5-dimethylbenzamide?
The InChIKey is NMBQZUOFFKIMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F2N2O2/c1-6-7-12-28-19-16(2)13-18(14-17(19)3)20(27)25-15-21(26(4)5)8-10-22(23,24)11-9-21/h13-14H,6-12,15H2,1-5H3,(H,25,27).
What are the key properties of 4-butoxy-N-[[1-(dimethylamino)-4,4-difluorocyclohexyl]methyl]-3,5-dimethylbenzamide?
4-butoxy-N-[[1-(dimethylamino)-4,4-difluorocyclohexyl]methyl]-3,5-dimethylbenzamide has a molecular weight of 396.52 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[[1-(dimethylamino)-4,4-difluorocyclohexyl]methyl]-3,5-dimethylbenzamide is sourced from PubChem (CID 71616130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).