4-[3,5-difluoro-4-[(3-methylbutylamino)methyl]phenyl]-3-methylbenzamide;hydrate;hydrochloride

C20H27ClF2N2O2 — CID 68902392

IUPAC4-[3,5-difluoro-4-[(3-methylbutylamino)methyl]phenyl]-3-methylbenzamide;hydrate;hydrochloride
SMILESCc1cc(C(N)=O)ccc1-c1cc(F)c(CNCCC(C)C)c(F)c1.Cl.O
InChIInChI=1S/C20H24F2N2O.ClH.H2O/c1-12(2)6-7-24-11-17-18(21)9-15(10-19(17)22)16-5-4-14(20(23)25)8-13(16)3;;/h4-5,8-10,12,24H,6-7,11H2,1-3H3,(H2,23,25);1H;1H2
InChIKeyHWNQMENEYMNIOP-UHFFFAOYSA-N
MW400.90 g/mol
LogP3.77
Rot. Bonds7

About 4-[3,5-difluoro-4-[(3-methylbutylamino)methyl]phenyl]-3-methylbenzamide;hydrate;hydrochloride

4-[3,5-difluoro-4-[(3-methylbutylamino)methyl]phenyl]-3-methylbenzamide;hydrate;hydrochloride (PubChem CID 68902392) has the molecular formula C20H27ClF2N2O2 and a molecular weight of 400.90 g/mol. Its IUPAC name is 4-[3,5-difluoro-4-[(3-methylbutylamino)methyl]phenyl]-3-methylbenzamide;hydrate;hydrochloride.

Molecular Properties

Compound Name4-[3,5-difluoro-4-[(3-methylbutylamino)methyl]phenyl]-3-methylbenzamide;hydrate;hydrochloride
PubChem CID68902392
Molecular FormulaC20H27ClF2N2O2
Molecular Weight400.90 g/mol
Exact Mass400.17
IUPAC Name4-[3,5-difluoro-4-[(3-methylbutylamino)methyl]phenyl]-3-methylbenzamide;hydrate;hydrochloride
SMILESCc1cc(C(N)=O)ccc1-c1cc(F)c(CNCCC(C)C)c(F)c1.Cl.O
InChIInChI=1S/C20H24F2N2O.ClH.H2O/c1-12(2)6-7-24-11-17-18(21)9-15(10-19(17)22)16-5-4-14(20(23)25)8-13(16)3;;/h4-5,8-10,12,24H,6-7,11H2,1-3H3,(H2,23,25);1H;1H2
InChIKeyHWNQMENEYMNIOP-UHFFFAOYSA-N
XLogP3.77
TPSA86.62 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.90
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[3,5-difluoro-4-[(3-methylbutylamino)methyl]phenyl]-3-methylbenzamide;hydrate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-3-[2-fluoro-4-[(3-methylbutylamino)methyl]phenyl]benzamide
CID 24946250
5-methyl-6-[2-methyl-4-[(3-methylbutylamino)methyl]phenyl]pyridine-3-carboxamide
CID 174598359
3-[4-[(3-methylbutylamino)methyl]phenyl]benzamide
CID 25213074
4-fluoro-3-methyl-N-(3-methylbutyl)benzamide
CID 63212522
4-fluoro-3-[(4-hydroxypentylamino)methyl]benzamide
CID 106131097
4-[3-hydroxy-5-(hydroxymethyl)phenyl]-3-methylbenzamide
CID 170764185
3-bromo-4-[4-[(3-methylbutylamino)methyl]phenoxy]benzamide
CID 59730206
3-methyl-4-(4-methylpentan-2-ylamino)benzamide
CID 43706917
3-amino-4-(3-methylbutylamino)benzamide
CID 43448346
4-[(5-methylhexylamino)methyl]benzamide
CID 79002955
4-fluoro-3-[(6-methylheptan-2-ylamino)methyl]benzamide
CID 61469454
3-chloro-4-[(3-hydroxybutylamino)methyl]benzamide
CID 102664624

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-difluoro-4-[(3-methylbutylamino)methyl]phenyl]-3-methylbenzamide;hydrate;hydrochloride?
The IUPAC name of 4-[3,5-difluoro-4-[(3-methylbutylamino)methyl]phenyl]-3-methylbenzamide;hydrate;hydrochloride (CID 68902392) is 4-[3,5-difluoro-4-[(3-methylbutylamino)methyl]phenyl]-3-methylbenzamide;hydrate;hydrochloride.
What is the SMILES notation for 4-[3,5-difluoro-4-[(3-methylbutylamino)methyl]phenyl]-3-methylbenzamide;hydrate;hydrochloride?
The canonical SMILES for 4-[3,5-difluoro-4-[(3-methylbutylamino)methyl]phenyl]-3-methylbenzamide;hydrate;hydrochloride is Cc1cc(C(N)=O)ccc1-c1cc(F)c(CNCCC(C)C)c(F)c1.Cl.O.
What is the InChIKey of 4-[3,5-difluoro-4-[(3-methylbutylamino)methyl]phenyl]-3-methylbenzamide;hydrate;hydrochloride?
The InChIKey is HWNQMENEYMNIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N2O.ClH.H2O/c1-12(2)6-7-24-11-17-18(21)9-15(10-19(17)22)16-5-4-14(20(23)25)8-13(16)3;;/h4-5,8-10,12,24H,6-7,11H2,1-3H3,(H2,23,25);1H;1H2.
What are the key properties of 4-[3,5-difluoro-4-[(3-methylbutylamino)methyl]phenyl]-3-methylbenzamide;hydrate;hydrochloride?
4-[3,5-difluoro-4-[(3-methylbutylamino)methyl]phenyl]-3-methylbenzamide;hydrate;hydrochloride has a molecular weight of 400.90 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-difluoro-4-[(3-methylbutylamino)methyl]phenyl]-3-methylbenzamide;hydrate;hydrochloride is sourced from PubChem (CID 68902392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).