2-(azepan-1-yl)-N-[2-(ethylamino)ethyl]propanamide;dihydrochloride

C13H29Cl2N3O — CID 119505664

IUPAC2-(azepan-1-yl)-N-[2-(ethylamino)ethyl]propanamide;dihydrochloride
SMILESCCNCCNC(=O)C(C)N1CCCCCC1.Cl.Cl
InChIInChI=1S/C13H27N3O.2ClH/c1-3-14-8-9-15-13(17)12(2)16-10-6-4-5-7-11-16;;/h12,14H,3-11H2,1-2H3,(H,15,17);2*1H
InChIKeyABXWZAYWWHVWPN-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.82
Rot. Bonds6

About 2-(azepan-1-yl)-N-[2-(ethylamino)ethyl]propanamide;dihydrochloride

2-(azepan-1-yl)-N-[2-(ethylamino)ethyl]propanamide;dihydrochloride (PubChem CID 119505664) has the molecular formula C13H29Cl2N3O and a molecular weight of 314.30 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[2-(ethylamino)ethyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[2-(ethylamino)ethyl]propanamide;dihydrochloride
PubChem CID119505664
Molecular FormulaC13H29Cl2N3O
Molecular Weight314.30 g/mol
Exact Mass313.17
IUPAC Name2-(azepan-1-yl)-N-[2-(ethylamino)ethyl]propanamide;dihydrochloride
SMILESCCNCCNC(=O)C(C)N1CCCCCC1.Cl.Cl
InChIInChI=1S/C13H27N3O.2ClH/c1-3-14-8-9-15-13(17)12(2)16-10-6-4-5-7-11-16;;/h12,14H,3-11H2,1-2H3,(H,15,17);2*1H
InChIKeyABXWZAYWWHVWPN-UHFFFAOYSA-N
XLogP1.82
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-piperidin-1-yl-N-propylpropanamide
CID 95274593
N-(2-aminoethyl)-2-(azepan-1-yl)propanamide;dihydrochloride
CID 119382789
2-piperidin-1-yl-N-prop-2-ynylpropanamide
CID 130156837
N-(2-amino-2-ethylbutyl)-2-(azepan-1-yl)propanamide;dihydrochloride
CID 119640591
2-[4-(ethylaminomethyl)piperidin-1-yl]-N-propylpropanamide;hydrochloride
CID 119928199
2-(azepan-1-yl)-N-[2-(methylamino)propyl]propanamide
CID 120829070
3-(ethylamino)-N-(2-piperidin-1-ylpropyl)propanamide
CID 62836646
2-(azepan-1-yl)-N-[2-(triazol-1-yl)ethyl]propanamide
CID 122557943
2-[3-(ethylaminomethyl)piperidin-1-yl]-N-propylpropanamide
CID 63849842
2-(azepan-1-yl)-N-(4-hydroxy-2-methylpentyl)propanamide
CID 71984047
(2S)-2-(azepan-1-yl)-N-[(2R,4S)-4-hydroxy-2-methylpentyl]propanamide
CID 129378274
2-(azepan-1-yl)-N-[3-(2-hydroxyethoxy)propyl]propanamide
CID 110024044

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[2-(ethylamino)ethyl]propanamide;dihydrochloride?
The IUPAC name of 2-(azepan-1-yl)-N-[2-(ethylamino)ethyl]propanamide;dihydrochloride (CID 119505664) is 2-(azepan-1-yl)-N-[2-(ethylamino)ethyl]propanamide;dihydrochloride.
What is the SMILES notation for 2-(azepan-1-yl)-N-[2-(ethylamino)ethyl]propanamide;dihydrochloride?
The canonical SMILES for 2-(azepan-1-yl)-N-[2-(ethylamino)ethyl]propanamide;dihydrochloride is CCNCCNC(=O)C(C)N1CCCCCC1.Cl.Cl.
What is the InChIKey of 2-(azepan-1-yl)-N-[2-(ethylamino)ethyl]propanamide;dihydrochloride?
The InChIKey is ABXWZAYWWHVWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O.2ClH/c1-3-14-8-9-15-13(17)12(2)16-10-6-4-5-7-11-16;;/h12,14H,3-11H2,1-2H3,(H,15,17);2*1H.
What are the key properties of 2-(azepan-1-yl)-N-[2-(ethylamino)ethyl]propanamide;dihydrochloride?
2-(azepan-1-yl)-N-[2-(ethylamino)ethyl]propanamide;dihydrochloride has a molecular weight of 314.30 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[2-(ethylamino)ethyl]propanamide;dihydrochloride is sourced from PubChem (CID 119505664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).