2-[[6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbonyl]amino]ethyl nitrate;dihydrochloride

C14H23Cl2N5O4 — CID 67835919

IUPAC2-[[6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbonyl]amino]ethyl nitrate;dihydrochloride
SMILESCN1CCCN(c2ccc(C(=O)NCCO[N+](=O)[O-])cn2)CC1.Cl.Cl
InChIInChI=1S/C14H21N5O4.2ClH/c1-17-6-2-7-18(9-8-17)13-4-3-12(11-16-13)14(20)15-5-10-23-19(21)22;;/h3-4,11H,2,5-10H2,1H3,(H,15,20);2*1H
InChIKeyBGKSZHDDJVGJDF-UHFFFAOYSA-N
MW396.28 g/mol
LogP1.01
Rot. Bonds6

About 2-[[6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbonyl]amino]ethyl nitrate;dihydrochloride

2-[[6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbonyl]amino]ethyl nitrate;dihydrochloride (PubChem CID 67835919) has the molecular formula C14H23Cl2N5O4 and a molecular weight of 396.28 g/mol. Its IUPAC name is 2-[[6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbonyl]amino]ethyl nitrate;dihydrochloride.

Molecular Properties

Compound Name2-[[6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbonyl]amino]ethyl nitrate;dihydrochloride
PubChem CID67835919
Molecular FormulaC14H23Cl2N5O4
Molecular Weight396.28 g/mol
Exact Mass395.11
IUPAC Name2-[[6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbonyl]amino]ethyl nitrate;dihydrochloride
SMILESCN1CCCN(c2ccc(C(=O)NCCO[N+](=O)[O-])cn2)CC1.Cl.Cl
InChIInChI=1S/C14H21N5O4.2ClH/c1-17-6-2-7-18(9-8-17)13-4-3-12(11-16-13)14(20)15-5-10-23-19(21)22;;/h3-4,11H,2,5-10H2,1H3,(H,15,20);2*1H
InChIKeyBGKSZHDDJVGJDF-UHFFFAOYSA-N
XLogP1.01
TPSA100.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-methoxyphenyl)propyl]-6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carboxamide
CID 29255180
N-(cyclohexylmethyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
CID 25182094
2-[[2-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]ethyl nitrate
CID 15678842
6-(4-methyl-1,4-diazepan-1-yl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide
CID 42518469
N-[2-(ethylamino)ethyl]-6-pyrrolidin-1-ylpyridine-3-carboxamide
CID 119505612
N-(2-aminoethyl)-6-(azepan-1-yl)pyridine-3-carboxamide
CID 119382780
6-(azepan-1-yl)-N-[2-(4-fluorophenoxy)ethyl]pyridine-3-carboxamide
CID 37360268
N-(3-hydroxybutyl)-6-pyrrolidin-1-ylpyridine-3-carboxamide
CID 111433799
4-[6-(azepan-1-yl)-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 53149949
N-[[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl]-4-phenoxybenzamide
CID 47050637
N-(3-aminobutyl)-6-pyrrolidin-1-ylpyridine-3-carboxamide
CID 119495810
6-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-N-propylpyridine-3-carboxamide
CID 133315644

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbonyl]amino]ethyl nitrate;dihydrochloride?
The IUPAC name of 2-[[6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbonyl]amino]ethyl nitrate;dihydrochloride (CID 67835919) is 2-[[6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbonyl]amino]ethyl nitrate;dihydrochloride.
What is the SMILES notation for 2-[[6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbonyl]amino]ethyl nitrate;dihydrochloride?
The canonical SMILES for 2-[[6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbonyl]amino]ethyl nitrate;dihydrochloride is CN1CCCN(c2ccc(C(=O)NCCO[N+](=O)[O-])cn2)CC1.Cl.Cl.
What is the InChIKey of 2-[[6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbonyl]amino]ethyl nitrate;dihydrochloride?
The InChIKey is BGKSZHDDJVGJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O4.2ClH/c1-17-6-2-7-18(9-8-17)13-4-3-12(11-16-13)14(20)15-5-10-23-19(21)22;;/h3-4,11H,2,5-10H2,1H3,(H,15,20);2*1H.
What are the key properties of 2-[[6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbonyl]amino]ethyl nitrate;dihydrochloride?
2-[[6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbonyl]amino]ethyl nitrate;dihydrochloride has a molecular weight of 396.28 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbonyl]amino]ethyl nitrate;dihydrochloride is sourced from PubChem (CID 67835919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).