N-[3-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide

C25H26N4O3 — CID 108547121

IUPACN-[3-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(=O)N2CCCN(C(=O)c3ccc(-n4cccc4)cc3)CC2)c1
InChIInChI=1S/C25H26N4O3/c1-19(30)26-22-7-4-6-21(18-22)25(32)29-15-5-14-28(16-17-29)24(31)20-8-10-23(11-9-20)27-12-2-3-13-27/h2-4,6-13,18H,5,14-17H2,1H3,(H,26,30)
InChIKeyYDEOFMYXBABPKO-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.42
Rot. Bonds4

About N-[3-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide

N-[3-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide (PubChem CID 108547121) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is N-[3-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
PubChem CID108547121
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC NameN-[3-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(=O)N2CCCN(C(=O)c3ccc(-n4cccc4)cc3)CC2)c1
InChIInChI=1S/C25H26N4O3/c1-19(30)26-22-7-4-6-21(18-22)25(32)29-15-5-14-28(16-17-29)24(31)20-8-10-23(11-9-20)27-12-2-3-13-27/h2-4,6-13,18H,5,14-17H2,1H3,(H,26,30)
InChIKeyYDEOFMYXBABPKO-UHFFFAOYSA-N
XLogP3.42
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate
CID 110808690
N-[3-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 108545962
pyrrolidin-1-yl-(4-pyrrol-1-ylphenyl)methanone
CID 3728001
tert-butyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate
CID 51123070
N-[3-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 110806834
piperidin-1-yl-(4-pyrrol-1-ylphenyl)methanone
CID 1472874
N-[3-[4-(3-chlorobenzoyl)piperazine-1-carbonyl]phenyl]acetamide
CID 33140395
[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 108543796
4-(3-acetamidobenzoyl)-N,N-dimethylpiperazine-1-carboxamide
CID 38724570
N-[3-[4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-4-pyrrol-1-ylbenzamide
CID 56511594
N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide
CID 47289091
[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 110347050

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide?
The IUPAC name of N-[3-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide (CID 108547121) is N-[3-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide?
The canonical SMILES for N-[3-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide is CC(=O)Nc1cccc(C(=O)N2CCCN(C(=O)c3ccc(-n4cccc4)cc3)CC2)c1.
What is the InChIKey of N-[3-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide?
The InChIKey is YDEOFMYXBABPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-19(30)26-22-7-4-6-21(18-22)25(32)29-15-5-14-28(16-17-29)24(31)20-8-10-23(11-9-20)27-12-2-3-13-27/h2-4,6-13,18H,5,14-17H2,1H3,(H,26,30).
What are the key properties of N-[3-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide?
N-[3-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide has a molecular weight of 430.51 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide is sourced from PubChem (CID 108547121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).