2-[[5-[3-(3-aminobutanoylamino)-4-methoxyphenyl]pyridine-3-carbonyl]amino]ethyl nitrate;dihydrochloride

C19H25Cl2N5O6 — CID 14769968

IUPAC2-[[5-[3-(3-aminobutanoylamino)-4-methoxyphenyl]pyridine-3-carbonyl]amino]ethyl nitrate;dihydrochloride
SMILESCOc1ccc(-c2cncc(C(=O)NCCO[N+](=O)[O-])c2)cc1NC(=O)CC(C)N.Cl.Cl
InChIInChI=1S/C19H23N5O6.2ClH/c1-12(20)7-18(25)23-16-9-13(3-4-17(16)29-2)14-8-15(11-21-10-14)19(26)22-5-6-30-24(27)28;;/h3-4,8-12H,5-7,20H2,1-2H3,(H,22,26)(H,23,25);2*1H
InChIKeyVCZMSWXDHWJODG-UHFFFAOYSA-N
MW490.34 g/mol
LogP2.21
Rot. Bonds10

About 2-[[5-[3-(3-aminobutanoylamino)-4-methoxyphenyl]pyridine-3-carbonyl]amino]ethyl nitrate;dihydrochloride

2-[[5-[3-(3-aminobutanoylamino)-4-methoxyphenyl]pyridine-3-carbonyl]amino]ethyl nitrate;dihydrochloride (PubChem CID 14769968) has the molecular formula C19H25Cl2N5O6 and a molecular weight of 490.34 g/mol. Its IUPAC name is 2-[[5-[3-(3-aminobutanoylamino)-4-methoxyphenyl]pyridine-3-carbonyl]amino]ethyl nitrate;dihydrochloride.

Molecular Properties

Compound Name2-[[5-[3-(3-aminobutanoylamino)-4-methoxyphenyl]pyridine-3-carbonyl]amino]ethyl nitrate;dihydrochloride
PubChem CID14769968
Molecular FormulaC19H25Cl2N5O6
Molecular Weight490.34 g/mol
Exact Mass489.12
IUPAC Name2-[[5-[3-(3-aminobutanoylamino)-4-methoxyphenyl]pyridine-3-carbonyl]amino]ethyl nitrate;dihydrochloride
SMILESCOc1ccc(-c2cncc(C(=O)NCCO[N+](=O)[O-])c2)cc1NC(=O)CC(C)N.Cl.Cl
InChIInChI=1S/C19H23N5O6.2ClH/c1-12(20)7-18(25)23-16-9-13(3-4-17(16)29-2)14-8-15(11-21-10-14)19(26)22-5-6-30-24(27)28;;/h3-4,8-12H,5-7,20H2,1-2H3,(H,22,26)(H,23,25);2*1H
InChIKeyVCZMSWXDHWJODG-UHFFFAOYSA-N
XLogP2.21
TPSA158.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.34
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

5-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)pyridine-3-carboxamide
CID 46114981
5-(3,4-dimethoxyphenyl)-N-propylpyridine-3-carboxamide
CID 42845920
N-(2-methoxyethyl)-5-nitropyridine-3-carboxamide
CID 54022575
N-(3-aminobutyl)-5-(4-chlorophenyl)pyridine-3-carboxamide;dihydrochloride
CID 119498518
5-(2,6-dimethoxyphenyl)-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 46033058
2-(pyridine-3-carbonylamino)ethyl nitrate;hydrochloride
CID 3017561
2-[3-[(2-aminoacetyl)amino]-4-methoxyphenoxy]ethyl nitrate
CID 13455673
3-amino-N-(5-chloro-2,4-dimethoxyphenyl)butanamide
CID 60836807
5-(4-methoxyphenyl)-N-[2-(methylamino)ethyl]pyridine-3-carboxamide
CID 119500985
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782632
2-[3-(3-aminopropanoylamino)-4-methoxyphenoxy]ethyl nitrate
CID 70489760
2-(3-aminobutanoylamino)-N-(2-methoxyethyl)benzamide
CID 60836653

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(3-aminobutanoylamino)-4-methoxyphenyl]pyridine-3-carbonyl]amino]ethyl nitrate;dihydrochloride?
The IUPAC name of 2-[[5-[3-(3-aminobutanoylamino)-4-methoxyphenyl]pyridine-3-carbonyl]amino]ethyl nitrate;dihydrochloride (CID 14769968) is 2-[[5-[3-(3-aminobutanoylamino)-4-methoxyphenyl]pyridine-3-carbonyl]amino]ethyl nitrate;dihydrochloride.
What is the SMILES notation for 2-[[5-[3-(3-aminobutanoylamino)-4-methoxyphenyl]pyridine-3-carbonyl]amino]ethyl nitrate;dihydrochloride?
The canonical SMILES for 2-[[5-[3-(3-aminobutanoylamino)-4-methoxyphenyl]pyridine-3-carbonyl]amino]ethyl nitrate;dihydrochloride is COc1ccc(-c2cncc(C(=O)NCCO[N+](=O)[O-])c2)cc1NC(=O)CC(C)N.Cl.Cl.
What is the InChIKey of 2-[[5-[3-(3-aminobutanoylamino)-4-methoxyphenyl]pyridine-3-carbonyl]amino]ethyl nitrate;dihydrochloride?
The InChIKey is VCZMSWXDHWJODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O6.2ClH/c1-12(20)7-18(25)23-16-9-13(3-4-17(16)29-2)14-8-15(11-21-10-14)19(26)22-5-6-30-24(27)28;;/h3-4,8-12H,5-7,20H2,1-2H3,(H,22,26)(H,23,25);2*1H.
What are the key properties of 2-[[5-[3-(3-aminobutanoylamino)-4-methoxyphenyl]pyridine-3-carbonyl]amino]ethyl nitrate;dihydrochloride?
2-[[5-[3-(3-aminobutanoylamino)-4-methoxyphenyl]pyridine-3-carbonyl]amino]ethyl nitrate;dihydrochloride has a molecular weight of 490.34 g/mol, XLogP of 2.21, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(3-aminobutanoylamino)-4-methoxyphenyl]pyridine-3-carbonyl]amino]ethyl nitrate;dihydrochloride is sourced from PubChem (CID 14769968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).