N-[4-[[4-(1-benzoylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide

C27H34N4O3 — CID 3817054

IUPACN-[4-[[4-(1-benzoylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2CCCN(C(=O)C3CCN(C(=O)c4ccccc4)CC3)CC2)cc1
InChIInChI=1S/C27H34N4O3/c1-21(32)28-25-10-8-22(9-11-25)20-29-14-5-15-30(19-18-29)27(34)24-12-16-31(17-13-24)26(33)23-6-3-2-4-7-23/h2-4,6-11,24H,5,12-20H2,1H3,(H,28,32)
InChIKeyVJMREYBVNJEELB-UHFFFAOYSA-N
MW462.59 g/mol
LogP3.23
Rot. Bonds5

About N-[4-[[4-(1-benzoylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide

N-[4-[[4-(1-benzoylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide (PubChem CID 3817054) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is N-[4-[[4-(1-benzoylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-(1-benzoylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide
PubChem CID3817054
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC NameN-[4-[[4-(1-benzoylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2CCCN(C(=O)C3CCN(C(=O)c4ccccc4)CC3)CC2)cc1
InChIInChI=1S/C27H34N4O3/c1-21(32)28-25-10-8-22(9-11-25)20-29-14-5-15-30(19-18-29)27(34)24-12-16-31(17-13-24)26(33)23-6-3-2-4-7-23/h2-4,6-11,24H,5,12-20H2,1H3,(H,28,32)
InChIKeyVJMREYBVNJEELB-UHFFFAOYSA-N
XLogP3.23
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-[[4-(1-benzoylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide with MolForge

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Related Compounds

N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 110806427
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190
N-[4-[[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]methyl]phenyl]acetamide
CID 42527282
(1-benzoylpiperidin-4-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 23823635
N-[3-(4-benzyl-1,4-diazepane-1-carbonyl)-4-hydroxyphenyl]acetamide
CID 47070781
5-benzoyl-9-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one
CID 110200071
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
N-[4-[[4-(2,2-difluoroacetyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 74224714
1-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 46779037
[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 126191918
(2-chlorophenyl)methyl 4-[(4-acetamidophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 74226982
N-[4-[[4-(3-phenylcinnoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 6413339

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(1-benzoylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[4-(1-benzoylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide (CID 3817054) is N-[4-[[4-(1-benzoylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-(1-benzoylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-(1-benzoylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide is CC(=O)Nc1ccc(CN2CCCN(C(=O)C3CCN(C(=O)c4ccccc4)CC3)CC2)cc1.
What is the InChIKey of N-[4-[[4-(1-benzoylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide?
The InChIKey is VJMREYBVNJEELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-21(32)28-25-10-8-22(9-11-25)20-29-14-5-15-30(19-18-29)27(34)24-12-16-31(17-13-24)26(33)23-6-3-2-4-7-23/h2-4,6-11,24H,5,12-20H2,1H3,(H,28,32).
What are the key properties of N-[4-[[4-(1-benzoylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide?
N-[4-[[4-(1-benzoylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide has a molecular weight of 462.59 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(1-benzoylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 3817054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).