3-[(4-tert-butylanilino)methyl]benzamide

C18H22N2O — CID 28572040

IUPAC3-[(4-tert-butylanilino)methyl]benzamide
SMILESCC(C)(C)c1ccc(NCc2cccc(C(N)=O)c2)cc1
InChIInChI=1S/C18H22N2O/c1-18(2,3)15-7-9-16(10-8-15)20-12-13-5-4-6-14(11-13)17(19)21/h4-11,20H,12H2,1-3H3,(H2,19,21)
InChIKeyDYBMDTBBUAIXLH-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.70
Rot. Bonds4

About 3-[(4-tert-butylanilino)methyl]benzamide

3-[(4-tert-butylanilino)methyl]benzamide (PubChem CID 28572040) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 3-[(4-tert-butylanilino)methyl]benzamide.

Molecular Properties

Compound Name3-[(4-tert-butylanilino)methyl]benzamide
PubChem CID28572040
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name3-[(4-tert-butylanilino)methyl]benzamide
SMILESCC(C)(C)c1ccc(NCc2cccc(C(N)=O)c2)cc1
InChIInChI=1S/C18H22N2O/c1-18(2,3)15-7-9-16(10-8-15)20-12-13-5-4-6-14(11-13)17(19)21/h4-11,20H,12H2,1-3H3,(H2,19,21)
InChIKeyDYBMDTBBUAIXLH-UHFFFAOYSA-N
XLogP3.70
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[3-(trifluoromethyl)anilino]methyl]benzamide
CID 28571852
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CID 43533069
3-[(3-bromo-4-methylanilino)methyl]benzamide
CID 55201932
3-[(3,5-difluoroanilino)methyl]benzamide
CID 28584265
3-[(3,5-dichloroanilino)methyl]benzamide
CID 28576195
3-[[(6-methoxy-3-pyridinyl)amino]methyl]benzamide
CID 28564635
3-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]benzamide
CID 61220189
3-[[(6-tert-butylsulfonyl-3-pyridinyl)amino]methyl]benzamide
CID 133373609
3-[(4-chloro-3-fluoroanilino)methyl]benzamide
CID 61467366
3-[[(5-methyl-3-pyridinyl)amino]methyl]benzamide
CID 103824002
3-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]benzamide
CID 63277343

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylanilino)methyl]benzamide?
The IUPAC name of 3-[(4-tert-butylanilino)methyl]benzamide (CID 28572040) is 3-[(4-tert-butylanilino)methyl]benzamide.
What is the SMILES notation for 3-[(4-tert-butylanilino)methyl]benzamide?
The canonical SMILES for 3-[(4-tert-butylanilino)methyl]benzamide is CC(C)(C)c1ccc(NCc2cccc(C(N)=O)c2)cc1.
What is the InChIKey of 3-[(4-tert-butylanilino)methyl]benzamide?
The InChIKey is DYBMDTBBUAIXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-18(2,3)15-7-9-16(10-8-15)20-12-13-5-4-6-14(11-13)17(19)21/h4-11,20H,12H2,1-3H3,(H2,19,21).
What are the key properties of 3-[(4-tert-butylanilino)methyl]benzamide?
3-[(4-tert-butylanilino)methyl]benzamide has a molecular weight of 282.39 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylanilino)methyl]benzamide is sourced from PubChem (CID 28572040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).