4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-N-phenylbenzamide

C26H29N3O2 — CID 78898629

IUPAC4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-N-phenylbenzamide
SMILESCOc1ccc(N2CCCN(Cc3ccc(C(=O)Nc4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C26H29N3O2/c1-31-25-14-12-24(13-15-25)29-17-5-16-28(18-19-29)20-21-8-10-22(11-9-21)26(30)27-23-6-3-2-4-7-23/h2-4,6-15H,5,16-20H2,1H3,(H,27,30)
InChIKeyFNDZTVXJDAVFDU-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.66
Rot. Bonds6

About 4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-N-phenylbenzamide

4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-N-phenylbenzamide (PubChem CID 78898629) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-N-phenylbenzamide
PubChem CID78898629
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-N-phenylbenzamide
SMILESCOc1ccc(N2CCCN(Cc3ccc(C(=O)Nc4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C26H29N3O2/c1-31-25-14-12-24(13-15-25)29-17-5-16-28(18-19-29)20-21-8-10-22(11-9-21)26(30)27-23-6-3-2-4-7-23/h2-4,6-15H,5,16-20H2,1H3,(H,27,30)
InChIKeyFNDZTVXJDAVFDU-UHFFFAOYSA-N
XLogP4.66
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[4-(4-phenylpiperazin-1-yl)phenyl]benzamide
CID 112983942
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,5-dimethoxybenzamide
CID 1394950
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-4-methoxybenzamide
CID 42857527
N-[3-[[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]naphthalene-2-carboxamide
CID 44536805
4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-N-phenylbenzamide
CID 71903002
N-[4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]benzamide
CID 55917529
4-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-N-(4-methoxyphenyl)benzamide
CID 4851320
4-[(4-benzylpiperazin-1-yl)methyl]-N-(3-methoxyphenyl)benzamide
CID 1362665
N-(3,4-dimethoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1363715
4-(azepan-1-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 53278710
N-[2-(dimethylamino)ethyl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]benzamide
CID 42858719
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4-dimethoxybenzamide
CID 17336206

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-N-phenylbenzamide?
The IUPAC name of 4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-N-phenylbenzamide (CID 78898629) is 4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-N-phenylbenzamide.
What is the SMILES notation for 4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-N-phenylbenzamide?
The canonical SMILES for 4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-N-phenylbenzamide is COc1ccc(N2CCCN(Cc3ccc(C(=O)Nc4ccccc4)cc3)CC2)cc1.
What is the InChIKey of 4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-N-phenylbenzamide?
The InChIKey is FNDZTVXJDAVFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-31-25-14-12-24(13-15-25)29-17-5-16-28(18-19-29)20-21-8-10-22(11-9-21)26(30)27-23-6-3-2-4-7-23/h2-4,6-15H,5,16-20H2,1H3,(H,27,30).
What are the key properties of 4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-N-phenylbenzamide?
4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-N-phenylbenzamide has a molecular weight of 415.54 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-N-phenylbenzamide is sourced from PubChem (CID 78898629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).