4-[(dimethylamino)methyl]-N-[4-[5-[(3-hydroxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide

C26H27N5O3 — CID 138481187

IUPAC4-[(dimethylamino)methyl]-N-[4-[5-[(3-hydroxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide
SMILESCN(C)Cc1ccc(C(=O)Nc2ccc(-c3nnc(COc4cccc(O)c4)n3C)cc2)cc1
InChIInChI=1S/C26H27N5O3/c1-30(2)16-18-7-9-20(10-8-18)26(33)27-21-13-11-19(12-14-21)25-29-28-24(31(25)3)17-34-23-6-4-5-22(32)15-23/h4-15,32H,16-17H2,1-3H3,(H,27,33)
InChIKeyVRRSIWBOIUBJSA-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.08
Rot. Bonds8

About 4-[(dimethylamino)methyl]-N-[4-[5-[(3-hydroxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide

4-[(dimethylamino)methyl]-N-[4-[5-[(3-hydroxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide (PubChem CID 138481187) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-N-[4-[5-[(3-hydroxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-N-[4-[5-[(3-hydroxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide
PubChem CID138481187
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name4-[(dimethylamino)methyl]-N-[4-[5-[(3-hydroxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide
SMILESCN(C)Cc1ccc(C(=O)Nc2ccc(-c3nnc(COc4cccc(O)c4)n3C)cc2)cc1
InChIInChI=1S/C26H27N5O3/c1-30(2)16-18-7-9-20(10-8-18)26(33)27-21-13-11-19(12-14-21)25-29-28-24(31(25)3)17-34-23-6-4-5-22(32)15-23/h4-15,32H,16-17H2,1-3H3,(H,27,33)
InChIKeyVRRSIWBOIUBJSA-UHFFFAOYSA-N
XLogP4.08
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 138481256
N-[4-[(dimethylamino)methyl]phenyl]-4-methylbenzamide
CID 37243297
4-[(dimethylamino)methyl]-N-[4-[5-[(3-propan-2-ylphenoxy)methyl]-1H-pyrazol-3-yl]phenyl]benzamide
CID 138481285
3-[[4-[(dimethylamino)methyl]phenyl]methoxy]phenol
CID 155241644
N-[4-[(dimethylamino)methyl]phenyl]-4-iodobenzamide
CID 31416592
4-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
CID 24578014
N-[2-(3-hydroxyphenyl)pyrimidin-5-yl]-4-[(1-methylimidazol-2-yl)methoxy]benzamide
CID 56518850
4-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 24578015
N-[4-(carbamoylamino)phenyl]-4-[(1-methylimidazol-2-yl)methoxy]benzamide
CID 55793990
tert-butyl N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]carbamate
CID 44817757
4-[(dimethylamino)methyl]-N-thiophen-3-ylbenzamide
CID 142775988
N-(4-ethylphenyl)-4-(phenoxymethyl)benzamide
CID 2195613

Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-N-[4-[5-[(3-hydroxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide?
The IUPAC name of 4-[(dimethylamino)methyl]-N-[4-[5-[(3-hydroxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide (CID 138481187) is 4-[(dimethylamino)methyl]-N-[4-[5-[(3-hydroxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide.
What is the SMILES notation for 4-[(dimethylamino)methyl]-N-[4-[5-[(3-hydroxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide?
The canonical SMILES for 4-[(dimethylamino)methyl]-N-[4-[5-[(3-hydroxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide is CN(C)Cc1ccc(C(=O)Nc2ccc(-c3nnc(COc4cccc(O)c4)n3C)cc2)cc1.
What is the InChIKey of 4-[(dimethylamino)methyl]-N-[4-[5-[(3-hydroxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide?
The InChIKey is VRRSIWBOIUBJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-30(2)16-18-7-9-20(10-8-18)26(33)27-21-13-11-19(12-14-21)25-29-28-24(31(25)3)17-34-23-6-4-5-22(32)15-23/h4-15,32H,16-17H2,1-3H3,(H,27,33).
What are the key properties of 4-[(dimethylamino)methyl]-N-[4-[5-[(3-hydroxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide?
4-[(dimethylamino)methyl]-N-[4-[5-[(3-hydroxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide has a molecular weight of 457.53 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-N-[4-[5-[(3-hydroxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide is sourced from PubChem (CID 138481187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).