4-(1-aminoethyl)-3-(3-aminopropoxy)-N-pyridin-4-ylbenzamide;trihydrochloride

C17H25Cl3N4O2 — CID 69076885

IUPAC4-(1-aminoethyl)-3-(3-aminopropoxy)-N-pyridin-4-ylbenzamide;trihydrochloride
SMILESCC(N)c1ccc(C(=O)Nc2ccncc2)cc1OCCCN.Cl.Cl.Cl
InChIInChI=1S/C17H22N4O2.3ClH/c1-12(19)15-4-3-13(11-16(15)23-10-2-7-18)17(22)21-14-5-8-20-9-6-14;;;/h3-6,8-9,11-12H,2,7,10,18-19H2,1H3,(H,20,21,22);3*1H
InChIKeyBEOYIMNNBHIEOW-UHFFFAOYSA-N
MW423.77 g/mol
LogP3.35
Rot. Bonds7

About 4-(1-aminoethyl)-3-(3-aminopropoxy)-N-pyridin-4-ylbenzamide;trihydrochloride

4-(1-aminoethyl)-3-(3-aminopropoxy)-N-pyridin-4-ylbenzamide;trihydrochloride (PubChem CID 69076885) has the molecular formula C17H25Cl3N4O2 and a molecular weight of 423.77 g/mol. Its IUPAC name is 4-(1-aminoethyl)-3-(3-aminopropoxy)-N-pyridin-4-ylbenzamide;trihydrochloride.

Molecular Properties

Compound Name4-(1-aminoethyl)-3-(3-aminopropoxy)-N-pyridin-4-ylbenzamide;trihydrochloride
PubChem CID69076885
Molecular FormulaC17H25Cl3N4O2
Molecular Weight423.77 g/mol
Exact Mass422.10
IUPAC Name4-(1-aminoethyl)-3-(3-aminopropoxy)-N-pyridin-4-ylbenzamide;trihydrochloride
SMILESCC(N)c1ccc(C(=O)Nc2ccncc2)cc1OCCCN.Cl.Cl.Cl
InChIInChI=1S/C17H22N4O2.3ClH/c1-12(19)15-4-3-13(11-16(15)23-10-2-7-18)17(22)21-14-5-8-20-9-6-14;;;/h3-6,8-9,11-12H,2,7,10,18-19H2,1H3,(H,20,21,22);3*1H
InChIKeyBEOYIMNNBHIEOW-UHFFFAOYSA-N
XLogP3.35
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.77
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1-aminoethyl)-3-(3-hydroxypropoxy)-N-pyridin-4-ylbenzamide
CID 16665897
4-(1-aminoethyl)-3-(3-aminopropyl)-N-pyridin-4-ylbenzamide
CID 16665899
4-(1-aminoethyl)-3-nitro-N-pyridin-4-ylbenzamide;dihydrochloride
CID 69077276
4-(1-aminoethyl)-3-(phenylcarbamoylamino)-N-pyridin-4-ylbenzamide
CID 16665979
4-(1-aminoethyl)-3-pyridin-3-yl-N-pyridin-4-ylbenzamide
CID 16666141
4-(1-aminoethyl)-3-(benzylamino)-N-pyridin-4-ylbenzamide
CID 16665980
4-hexoxy-3-methoxy-N-pyridin-4-ylbenzamide
CID 60589873
4-(1-aminoethyl)-3-(phenylcarbamothioylamino)-N-pyridin-4-ylbenzamide
CID 16665978
2-phenylethyl 3-[2-(1-aminoethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 71115628
4-ethoxy-N-pyridin-4-ylbenzamide
CID 803153
4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-N-pyridin-4-ylbenzamide;dihydrochloride
CID 119864763
3-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-pyridin-4-ylbenzamide
CID 119870573

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminoethyl)-3-(3-aminopropoxy)-N-pyridin-4-ylbenzamide;trihydrochloride?
The IUPAC name of 4-(1-aminoethyl)-3-(3-aminopropoxy)-N-pyridin-4-ylbenzamide;trihydrochloride (CID 69076885) is 4-(1-aminoethyl)-3-(3-aminopropoxy)-N-pyridin-4-ylbenzamide;trihydrochloride.
What is the SMILES notation for 4-(1-aminoethyl)-3-(3-aminopropoxy)-N-pyridin-4-ylbenzamide;trihydrochloride?
The canonical SMILES for 4-(1-aminoethyl)-3-(3-aminopropoxy)-N-pyridin-4-ylbenzamide;trihydrochloride is CC(N)c1ccc(C(=O)Nc2ccncc2)cc1OCCCN.Cl.Cl.Cl.
What is the InChIKey of 4-(1-aminoethyl)-3-(3-aminopropoxy)-N-pyridin-4-ylbenzamide;trihydrochloride?
The InChIKey is BEOYIMNNBHIEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2.3ClH/c1-12(19)15-4-3-13(11-16(15)23-10-2-7-18)17(22)21-14-5-8-20-9-6-14;;;/h3-6,8-9,11-12H,2,7,10,18-19H2,1H3,(H,20,21,22);3*1H.
What are the key properties of 4-(1-aminoethyl)-3-(3-aminopropoxy)-N-pyridin-4-ylbenzamide;trihydrochloride?
4-(1-aminoethyl)-3-(3-aminopropoxy)-N-pyridin-4-ylbenzamide;trihydrochloride has a molecular weight of 423.77 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminoethyl)-3-(3-aminopropoxy)-N-pyridin-4-ylbenzamide;trihydrochloride is sourced from PubChem (CID 69076885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).