4-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide

C27H31N3O2 — CID 44530001

IUPAC4-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCCN(Cc4cccc(O)c4)CC3)cc2)cc1
InChIInChI=1S/C27H31N3O2/c1-21-6-12-25(13-7-21)28-27(32)24-10-8-22(9-11-24)19-29-14-3-15-30(17-16-29)20-23-4-2-5-26(31)18-23/h2,4-13,18,31H,3,14-17,19-20H2,1H3,(H,28,32)
InChIKeyVZNQYMNLGMJWEJ-UHFFFAOYSA-N
MW429.56 g/mol
LogP4.66
Rot. Bonds6

About 4-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide

4-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide (PubChem CID 44530001) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 4-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide.

Molecular Properties

Compound Name4-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide
PubChem CID44530001
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name4-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCCN(Cc4cccc(O)c4)CC3)cc2)cc1
InChIInChI=1S/C27H31N3O2/c1-21-6-12-25(13-7-21)28-27(32)24-10-8-22(9-11-24)19-29-14-3-15-30(17-16-29)20-23-4-2-5-26(31)18-23/h2,4-13,18,31H,3,14-17,19-20H2,1H3,(H,28,32)
InChIKeyVZNQYMNLGMJWEJ-UHFFFAOYSA-N
XLogP4.66
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide;2,2,2-trifluoroacetic acid
CID 44529407
4-methyl-N-[4-(1,4-oxazepan-4-ylmethyl)phenyl]benzamide
CID 166858230
4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide
CID 42858990
4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide
CID 42850972
3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide
CID 42858806
4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide
CID 44528282
N-[2-[[4-(4-benzyl-1,4-diazepan-1-yl)benzoyl]amino]-3-hydroxyphenyl]-4-methylbenzamide
CID 59108382
4-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide
CID 44524261
N-(4-tert-butylphenyl)-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide
CID 44530075
N-methyl-4-[[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]benzamide
CID 8597810
N-(4-tert-butylphenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44530064
N-[3-[[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]naphthalene-2-carboxamide
CID 44536805

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide?
The IUPAC name of 4-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide (CID 44530001) is 4-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide.
What is the SMILES notation for 4-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide?
The canonical SMILES for 4-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCCN(Cc4cccc(O)c4)CC3)cc2)cc1.
What is the InChIKey of 4-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide?
The InChIKey is VZNQYMNLGMJWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-21-6-12-25(13-7-21)28-27(32)24-10-8-22(9-11-24)19-29-14-3-15-30(17-16-29)20-23-4-2-5-26(31)18-23/h2,4-13,18,31H,3,14-17,19-20H2,1H3,(H,28,32).
What are the key properties of 4-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide?
4-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide has a molecular weight of 429.56 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide is sourced from PubChem (CID 44530001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).