6-methyl-2-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide

C21H26N4O2 — CID 138378382

IUPAC6-methyl-2-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide
SMILESCc1ccc(C(N)=O)c(N2CCCN(C(=O)CCc3ccccc3)CC2)n1
InChIInChI=1S/C21H26N4O2/c1-16-8-10-18(20(22)27)21(23-16)25-13-5-12-24(14-15-25)19(26)11-9-17-6-3-2-4-7-17/h2-4,6-8,10H,5,9,11-15H2,1H3,(H2,22,27)
InChIKeyHXYPBNKVXLROLK-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.16
Rot. Bonds5

About 6-methyl-2-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide

6-methyl-2-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide (PubChem CID 138378382) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 6-methyl-2-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-methyl-2-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide
PubChem CID138378382
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name6-methyl-2-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide
SMILESCc1ccc(C(N)=O)c(N2CCCN(C(=O)CCc3ccccc3)CC2)n1
InChIInChI=1S/C21H26N4O2/c1-16-8-10-18(20(22)27)21(23-16)25-13-5-12-24(14-15-25)19(26)11-9-17-6-3-2-4-7-17/h2-4,6-8,10H,5,9,11-15H2,1H3,(H2,22,27)
InChIKeyHXYPBNKVXLROLK-UHFFFAOYSA-N
XLogP2.16
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-3-phenylpropan-1-one
CID 56699712
4-(3-phenylpropanoyl)piperazine-1-carboxamide
CID 57085481
1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-3-phenylpropan-1-one
CID 56922896
1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-3-phenylpropan-1-one
CID 150799132
2-[4-(4-benzyltriazol-1-yl)piperidin-1-yl]-6-methylpyridine-3-carboxamide
CID 46995940
3-phenyl-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 48867078
4-[3-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide
CID 166257013
1-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 53198283
1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 91914495
ethane;1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 90907944
2-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-6-methylpyridine-3-carboxylic acid
CID 56757377
3-phenyl-1-(4-pyridazin-3-ylpiperazin-1-yl)propan-1-one
CID 121060327

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide?
The IUPAC name of 6-methyl-2-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide (CID 138378382) is 6-methyl-2-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-methyl-2-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-methyl-2-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide is Cc1ccc(C(N)=O)c(N2CCCN(C(=O)CCc3ccccc3)CC2)n1.
What is the InChIKey of 6-methyl-2-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide?
The InChIKey is HXYPBNKVXLROLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-16-8-10-18(20(22)27)21(23-16)25-13-5-12-24(14-15-25)19(26)11-9-17-6-3-2-4-7-17/h2-4,6-8,10H,5,9,11-15H2,1H3,(H2,22,27).
What are the key properties of 6-methyl-2-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide?
6-methyl-2-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide has a molecular weight of 366.47 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 138378382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).