N-(5,6-diaminohexyl)-3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propanamide;dihydrochloride

C21H32Cl2N4O3 — CID 134151676

IUPACN-(5,6-diaminohexyl)-3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propanamide;dihydrochloride
SMILESCl.Cl.NCC(N)CCCCNC(=O)CCn1cccc(OCc2ccccc2)c1=O
InChIInChI=1S/C21H30N4O3.2ClH/c22-15-18(23)9-4-5-12-24-20(26)11-14-25-13-6-10-19(21(25)27)28-16-17-7-2-1-3-8-17;;/h1-3,6-8,10,13,18H,4-5,9,11-12,14-16,22-23H2,(H,24,26);2*1H
InChIKeyNUJFHGBEACZTAA-UHFFFAOYSA-N
MW459.42 g/mol
LogP2.23
Rot. Bonds12

About N-(5,6-diaminohexyl)-3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propanamide;dihydrochloride

N-(5,6-diaminohexyl)-3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propanamide;dihydrochloride (PubChem CID 134151676) has the molecular formula C21H32Cl2N4O3 and a molecular weight of 459.42 g/mol. Its IUPAC name is N-(5,6-diaminohexyl)-3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propanamide;dihydrochloride.

Molecular Properties

Compound NameN-(5,6-diaminohexyl)-3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propanamide;dihydrochloride
PubChem CID134151676
Molecular FormulaC21H32Cl2N4O3
Molecular Weight459.42 g/mol
Exact Mass458.19
IUPAC NameN-(5,6-diaminohexyl)-3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propanamide;dihydrochloride
SMILESCl.Cl.NCC(N)CCCCNC(=O)CCn1cccc(OCc2ccccc2)c1=O
InChIInChI=1S/C21H30N4O3.2ClH/c22-15-18(23)9-4-5-12-24-20(26)11-14-25-13-6-10-19(21(25)27)28-16-17-7-2-1-3-8-17;;/h1-3,6-8,10,13,18H,4-5,9,11-12,14-16,22-23H2,(H,24,26);2*1H
InChIKeyNUJFHGBEACZTAA-UHFFFAOYSA-N
XLogP2.23
TPSA112.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5,6-diaminohexyl)-3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propanamide;dihydrochloride?
The IUPAC name of N-(5,6-diaminohexyl)-3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propanamide;dihydrochloride (CID 134151676) is N-(5,6-diaminohexyl)-3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propanamide;dihydrochloride.
What is the SMILES notation for N-(5,6-diaminohexyl)-3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propanamide;dihydrochloride?
The canonical SMILES for N-(5,6-diaminohexyl)-3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propanamide;dihydrochloride is Cl.Cl.NCC(N)CCCCNC(=O)CCn1cccc(OCc2ccccc2)c1=O.
What is the InChIKey of N-(5,6-diaminohexyl)-3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propanamide;dihydrochloride?
The InChIKey is NUJFHGBEACZTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3.2ClH/c22-15-18(23)9-4-5-12-24-20(26)11-14-25-13-6-10-19(21(25)27)28-16-17-7-2-1-3-8-17;;/h1-3,6-8,10,13,18H,4-5,9,11-12,14-16,22-23H2,(H,24,26);2*1H.
What are the key properties of N-(5,6-diaminohexyl)-3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propanamide;dihydrochloride?
N-(5,6-diaminohexyl)-3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propanamide;dihydrochloride has a molecular weight of 459.42 g/mol, XLogP of 2.23, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-diaminohexyl)-3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propanamide;dihydrochloride is sourced from PubChem (CID 134151676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).