N-[4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]benzamide

C26H27N3O3 — CID 55917529

IUPACN-[4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]benzamide
SMILESCOc1ccc(N2CCCN(C(=O)c3ccc(NC(=O)c4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C26H27N3O3/c1-32-24-14-12-23(13-15-24)28-16-5-17-29(19-18-28)26(31)21-8-10-22(11-9-21)27-25(30)20-6-3-2-4-7-20/h2-4,6-15H,5,16-19H2,1H3,(H,27,30)
InChIKeyZYORZNDNMOJTJE-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.30
Rot. Bonds5

About N-[4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]benzamide

N-[4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]benzamide (PubChem CID 55917529) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is N-[4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]benzamide
PubChem CID55917529
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC NameN-[4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]benzamide
SMILESCOc1ccc(N2CCCN(C(=O)c3ccc(NC(=O)c4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C26H27N3O3/c1-32-24-14-12-23(13-15-24)28-16-5-17-29(19-18-28)26(31)21-8-10-22(11-9-21)27-25(30)20-6-3-2-4-7-20/h2-4,6-15H,5,16-19H2,1H3,(H,27,30)
InChIKeyZYORZNDNMOJTJE-UHFFFAOYSA-N
XLogP4.30
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.30
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

N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
CID 17335407
4-methoxy-N-[4-(4-phenylpiperazin-1-yl)phenyl]benzamide
CID 112983942
4-chloro-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17335383
4-methoxy-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 1056093
N-phenyl-4-(4-phenylpiperazine-1-carbonyl)benzamide
CID 109048202
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N-propan-2-ylbenzamide
CID 109043150
1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea
CID 42663789
4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-N-phenylbenzamide
CID 78898629
3,5-dimethoxy-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 2947044
4-methoxy-N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzamide
CID 55376450
N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-phenylmethoxybenzamide
CID 2960552
N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-4-iodobenzamide
CID 17127949

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]benzamide?
The IUPAC name of N-[4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]benzamide (CID 55917529) is N-[4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]benzamide.
What is the SMILES notation for N-[4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]benzamide?
The canonical SMILES for N-[4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]benzamide is COc1ccc(N2CCCN(C(=O)c3ccc(NC(=O)c4ccccc4)cc3)CC2)cc1.
What is the InChIKey of N-[4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]benzamide?
The InChIKey is ZYORZNDNMOJTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-32-24-14-12-23(13-15-24)28-16-5-17-29(19-18-28)26(31)21-8-10-22(11-9-21)27-25(30)20-6-3-2-4-7-20/h2-4,6-15H,5,16-19H2,1H3,(H,27,30).
What are the key properties of N-[4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]benzamide?
N-[4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]benzamide has a molecular weight of 429.52 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]benzamide is sourced from PubChem (CID 55917529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).