4-(azepan-1-yl)-1-propylazepane-4-carboxylic acid

C16H30N2O2 — CID 65077378

IUPAC4-(azepan-1-yl)-1-propylazepane-4-carboxylic acid
SMILESCCCN1CCCC(C(=O)O)(N2CCCCCC2)CC1
InChIInChI=1S/C16H30N2O2/c1-2-10-17-11-7-8-16(9-14-17,15(19)20)18-12-5-3-4-6-13-18/h2-14H2,1H3,(H,19,20)
InChIKeyZICHCHWYGZFRDQ-UHFFFAOYSA-N
MW282.43 g/mol
LogP2.58
Rot. Bonds4

About 4-(azepan-1-yl)-1-propylazepane-4-carboxylic acid

4-(azepan-1-yl)-1-propylazepane-4-carboxylic acid (PubChem CID 65077378) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 4-(azepan-1-yl)-1-propylazepane-4-carboxylic acid.

Molecular Properties

Compound Name4-(azepan-1-yl)-1-propylazepane-4-carboxylic acid
PubChem CID65077378
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name4-(azepan-1-yl)-1-propylazepane-4-carboxylic acid
SMILESCCCN1CCCC(C(=O)O)(N2CCCCCC2)CC1
InChIInChI=1S/C16H30N2O2/c1-2-10-17-11-7-8-16(9-14-17,15(19)20)18-12-5-3-4-6-13-18/h2-14H2,1H3,(H,19,20)
InChIKeyZICHCHWYGZFRDQ-UHFFFAOYSA-N
XLogP2.58
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[6-[Bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]propanoic acid
CID 44634007
2-[6-(2-Carboxyethyl)-4-(carboxylatomethyl)-6-[carboxylatomethyl(carboxymethyl)amino]-1,4-diazepan-1-yl]acetate
CID 58455061
3-[1-(Carboxymethyl)-6-[carboxymethyl(ethyl)amino]-4-ethyl-1,4-diazepan-6-yl]propanoic acid
CID 70790376
3-[6-[Bis(carboxymethyl)amino]-1-(carboxymethyl)-4-ethyl-1,4-diazepan-6-yl]propanoic acid
CID 121320851
4-(Dimethylamino)-1-methylazepane-4-carboxylic acid
CID 65072555
1-Methyl-4-pyrrolidin-1-ylazepane-4-carboxylic acid
CID 65072557
4-(Diethylamino)-1-methylazepane-4-carboxylic acid
CID 65072604
1-Methyl-4-piperidin-1-ylazepane-4-carboxylic acid
CID 65072605
4-(Azepan-1-yl)-1-methylazepane-4-carboxylic acid
CID 65072606
4-[Acetyl(ethyl)amino]-1-methylazepane-4-carboxylic acid
CID 65074755
4-[Acetyl(propan-2-yl)amino]-1-methylazepane-4-carboxylic acid
CID 65074756
4-[Formyl(propan-2-yl)amino]-1-methylazepane-4-carboxylic acid
CID 65074757

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-1-propylazepane-4-carboxylic acid?
The IUPAC name of 4-(azepan-1-yl)-1-propylazepane-4-carboxylic acid (CID 65077378) is 4-(azepan-1-yl)-1-propylazepane-4-carboxylic acid.
What is the SMILES notation for 4-(azepan-1-yl)-1-propylazepane-4-carboxylic acid?
The canonical SMILES for 4-(azepan-1-yl)-1-propylazepane-4-carboxylic acid is CCCN1CCCC(C(=O)O)(N2CCCCCC2)CC1.
What is the InChIKey of 4-(azepan-1-yl)-1-propylazepane-4-carboxylic acid?
The InChIKey is ZICHCHWYGZFRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-2-10-17-11-7-8-16(9-14-17,15(19)20)18-12-5-3-4-6-13-18/h2-14H2,1H3,(H,19,20).
What are the key properties of 4-(azepan-1-yl)-1-propylazepane-4-carboxylic acid?
4-(azepan-1-yl)-1-propylazepane-4-carboxylic acid has a molecular weight of 282.43 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-1-propylazepane-4-carboxylic acid is sourced from PubChem (CID 65077378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).