3-[(4,4-diethylazepane-1-carbonyl)amino]propanoic acid

C14H26N2O3 — CID 122018412

IUPAC3-[(4,4-diethylazepane-1-carbonyl)amino]propanoic acid
SMILESCCC1(CC)CCCN(C(=O)NCCC(=O)O)CC1
InChIInChI=1S/C14H26N2O3/c1-3-14(4-2)7-5-10-16(11-8-14)13(19)15-9-6-12(17)18/h3-11H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyHJGJVMPYSCQMHM-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.46
Rot. Bonds5

About 3-[(4,4-diethylazepane-1-carbonyl)amino]propanoic acid

3-[(4,4-diethylazepane-1-carbonyl)amino]propanoic acid (PubChem CID 122018412) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is 3-[(4,4-diethylazepane-1-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(4,4-diethylazepane-1-carbonyl)amino]propanoic acid
PubChem CID122018412
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name3-[(4,4-diethylazepane-1-carbonyl)amino]propanoic acid
SMILESCCC1(CC)CCCN(C(=O)NCCC(=O)O)CC1
InChIInChI=1S/C14H26N2O3/c1-3-14(4-2)7-5-10-16(11-8-14)13(19)15-9-6-12(17)18/h3-11H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyHJGJVMPYSCQMHM-UHFFFAOYSA-N
XLogP2.46
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4,4-diethylpiperidine-1-carbonyl)amino]acetic acid
CID 63162157
3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid
CID 61193497
N-[(1-ethylcyclopentyl)methyl]azepane-1-carboxamide
CID 113258029
3-[(4-ethylpiperazine-1-carbonyl)amino]propanoic acid
CID 61190436
3-[[(4,4-diethylpiperidine-1-carbonyl)amino]methyl]pentanoic acid
CID 81068168
1-[(3-amino-3-oxopropyl)carbamoyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126588
2-[2-[(4,4-dimethylazepane-1-carbonyl)amino]ethoxy]acetic acid
CID 79463859
3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]propanoic acid
CID 61203101
3-[[3-ethoxycarbonyl-3-(methoxymethyl)piperidine-1-carbonyl]amino]propanoic acid
CID 122018248
7-[(4,4-dimethylpiperidine-1-carbonyl)amino]heptanoic acid
CID 62931364
4-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 63219024
N-[3-(ethylamino)-3-oxopropyl]pyrrolidine-1-carboxamide
CID 116657786

Frequently Asked Questions

What is the IUPAC name of 3-[(4,4-diethylazepane-1-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(4,4-diethylazepane-1-carbonyl)amino]propanoic acid (CID 122018412) is 3-[(4,4-diethylazepane-1-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(4,4-diethylazepane-1-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(4,4-diethylazepane-1-carbonyl)amino]propanoic acid is CCC1(CC)CCCN(C(=O)NCCC(=O)O)CC1.
What is the InChIKey of 3-[(4,4-diethylazepane-1-carbonyl)amino]propanoic acid?
The InChIKey is HJGJVMPYSCQMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-3-14(4-2)7-5-10-16(11-8-14)13(19)15-9-6-12(17)18/h3-11H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 3-[(4,4-diethylazepane-1-carbonyl)amino]propanoic acid?
3-[(4,4-diethylazepane-1-carbonyl)amino]propanoic acid has a molecular weight of 270.37 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4-diethylazepane-1-carbonyl)amino]propanoic acid is sourced from PubChem (CID 122018412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).