4-[acetyl(propan-2-yl)amino]-1-propylazepane-4-carboxylic acid

C15H28N2O3 — CID 65075965

IUPAC4-[acetyl(propan-2-yl)amino]-1-propylazepane-4-carboxylic acid
SMILESCCCN1CCCC(C(=O)O)(N(C(C)=O)C(C)C)CC1
InChIInChI=1S/C15H28N2O3/c1-5-9-16-10-6-7-15(8-11-16,14(19)20)17(12(2)3)13(4)18/h12H,5-11H2,1-4H3,(H,19,20)
InChIKeyHWJAYQMAAZPVLN-UHFFFAOYSA-N
MW284.40 g/mol
LogP1.96
Rot. Bonds5

About 4-[acetyl(propan-2-yl)amino]-1-propylazepane-4-carboxylic acid

4-[acetyl(propan-2-yl)amino]-1-propylazepane-4-carboxylic acid (PubChem CID 65075965) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is 4-[acetyl(propan-2-yl)amino]-1-propylazepane-4-carboxylic acid.

Molecular Properties

Compound Name4-[acetyl(propan-2-yl)amino]-1-propylazepane-4-carboxylic acid
PubChem CID65075965
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name4-[acetyl(propan-2-yl)amino]-1-propylazepane-4-carboxylic acid
SMILESCCCN1CCCC(C(=O)O)(N(C(C)=O)C(C)C)CC1
InChIInChI=1S/C15H28N2O3/c1-5-9-16-10-6-7-15(8-11-16,14(19)20)17(12(2)3)13(4)18/h12H,5-11H2,1-4H3,(H,19,20)
InChIKeyHWJAYQMAAZPVLN-UHFFFAOYSA-N
XLogP1.96
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[acetyl(propyl)amino]-1-ethylazepane-4-carboxylic acid
CID 65075816
2-(4-hydroxy-1-propylazepan-4-yl)-3-methylbutanoic acid
CID 65076967
4-(propan-2-ylamino)-1-propylpiperidine-4-carboxylic acid
CID 43754204
4-(azepan-1-yl)-1-propylazepane-4-carboxylic acid
CID 65077378
1-ethyl-4-[formyl(propyl)amino]azepane-4-carboxylic acid
CID 65076167
4-methyl-1-propylpiperidine-4-carboxylic acid
CID 23389278
tetrakis(carbonofluoridic acid);tetrakis(1-propylpyrrolidine)
CID 173154701
3-[acetyl(propan-2-yl)amino]thiolane-3-carboxylic acid
CID 63703784
1-(4-propylpiperazin-1-yl)cyclopentane-1-carboxylic acid
CID 114994913
[4-(propan-2-ylamino)-1-propylpiperidin-4-yl]methanol
CID 61049791
1-[acetyl(propan-2-yl)amino]-3-methoxycyclobutane-1-carboxylic acid
CID 106822740
ethyl 2-fluoro-2-(4-hydroxy-1-propylazepan-4-yl)acetate
CID 79366738

Frequently Asked Questions

What is the IUPAC name of 4-[acetyl(propan-2-yl)amino]-1-propylazepane-4-carboxylic acid?
The IUPAC name of 4-[acetyl(propan-2-yl)amino]-1-propylazepane-4-carboxylic acid (CID 65075965) is 4-[acetyl(propan-2-yl)amino]-1-propylazepane-4-carboxylic acid.
What is the SMILES notation for 4-[acetyl(propan-2-yl)amino]-1-propylazepane-4-carboxylic acid?
The canonical SMILES for 4-[acetyl(propan-2-yl)amino]-1-propylazepane-4-carboxylic acid is CCCN1CCCC(C(=O)O)(N(C(C)=O)C(C)C)CC1.
What is the InChIKey of 4-[acetyl(propan-2-yl)amino]-1-propylazepane-4-carboxylic acid?
The InChIKey is HWJAYQMAAZPVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-5-9-16-10-6-7-15(8-11-16,14(19)20)17(12(2)3)13(4)18/h12H,5-11H2,1-4H3,(H,19,20).
What are the key properties of 4-[acetyl(propan-2-yl)amino]-1-propylazepane-4-carboxylic acid?
4-[acetyl(propan-2-yl)amino]-1-propylazepane-4-carboxylic acid has a molecular weight of 284.40 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[acetyl(propan-2-yl)amino]-1-propylazepane-4-carboxylic acid is sourced from PubChem (CID 65075965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).