N-[3-oxo-1-phenyl-3-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propyl]acetamide

C22H26N4O3 — CID 86989923

IUPACN-[3-oxo-1-phenyl-3-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propyl]acetamide
SMILESCC(=O)NC(CC(=O)N1CCCN(C(=O)c2ccncc2)CC1)c1ccccc1
InChIInChI=1S/C22H26N4O3/c1-17(27)24-20(18-6-3-2-4-7-18)16-21(28)25-12-5-13-26(15-14-25)22(29)19-8-10-23-11-9-19/h2-4,6-11,20H,5,12-16H2,1H3,(H,24,27)
InChIKeyIJMJRKBSHZEONI-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.02
Rot. Bonds5

About N-[3-oxo-1-phenyl-3-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propyl]acetamide

N-[3-oxo-1-phenyl-3-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propyl]acetamide (PubChem CID 86989923) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-[3-oxo-1-phenyl-3-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propyl]acetamide.

Molecular Properties

Compound NameN-[3-oxo-1-phenyl-3-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propyl]acetamide
PubChem CID86989923
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC NameN-[3-oxo-1-phenyl-3-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propyl]acetamide
SMILESCC(=O)NC(CC(=O)N1CCCN(C(=O)c2ccncc2)CC1)c1ccccc1
InChIInChI=1S/C22H26N4O3/c1-17(27)24-20(18-6-3-2-4-7-18)16-21(28)25-12-5-13-26(15-14-25)22(29)19-8-10-23-11-9-19/h2-4,6-11,20H,5,12-16H2,1H3,(H,24,27)
InChIKeyIJMJRKBSHZEONI-UHFFFAOYSA-N
XLogP2.02
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(4-methyl-1,4-diazepan-1-yl)-3-oxo-1-phenylpropyl]acetamide
CID 42904870
N-[3-(4-methylpiperazin-1-yl)-3-oxo-1-phenylpropyl]acetamide
CID 78773774
N-[(1S)-3-oxo-1-phenyl-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]acetamide
CID 9226133
1-(3-acetamido-3-phenylpropanoyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251493
N-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 78850066
N-[(1R)-3-oxo-1-phenyl-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propyl]acetamide
CID 8924431
N-[3-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 86933017
N-[3-[4-(methylamino)piperidin-1-yl]-3-oxo-1-phenylpropyl]acetamide;hydrochloride
CID 119561695
N-[3-(4-benzhydrylpiperazin-1-yl)-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 85475091
N-[(1R)-3-oxo-1-phenyl-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]benzamide
CID 31397372
N-[(1R)-3-(4-benzylsulfonylpiperazin-1-yl)-3-oxo-1-phenylpropyl]acetamide
CID 41154962
N-[3-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 55903055

Frequently Asked Questions

What is the IUPAC name of N-[3-oxo-1-phenyl-3-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propyl]acetamide?
The IUPAC name of N-[3-oxo-1-phenyl-3-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propyl]acetamide (CID 86989923) is N-[3-oxo-1-phenyl-3-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propyl]acetamide.
What is the SMILES notation for N-[3-oxo-1-phenyl-3-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propyl]acetamide?
The canonical SMILES for N-[3-oxo-1-phenyl-3-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propyl]acetamide is CC(=O)NC(CC(=O)N1CCCN(C(=O)c2ccncc2)CC1)c1ccccc1.
What is the InChIKey of N-[3-oxo-1-phenyl-3-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propyl]acetamide?
The InChIKey is IJMJRKBSHZEONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-17(27)24-20(18-6-3-2-4-7-18)16-21(28)25-12-5-13-26(15-14-25)22(29)19-8-10-23-11-9-19/h2-4,6-11,20H,5,12-16H2,1H3,(H,24,27).
What are the key properties of N-[3-oxo-1-phenyl-3-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propyl]acetamide?
N-[3-oxo-1-phenyl-3-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propyl]acetamide has a molecular weight of 394.48 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-oxo-1-phenyl-3-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propyl]acetamide is sourced from PubChem (CID 86989923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).