3-(1-benzylazepan-4-yl)propanoic acid

C16H23NO2 — CID 82624039

IUPAC3-(1-benzylazepan-4-yl)propanoic acid
SMILESO=C(O)CCC1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C16H23NO2/c18-16(19)9-8-14-7-4-11-17(12-10-14)13-15-5-2-1-3-6-15/h1-3,5-6,14H,4,7-13H2,(H,18,19)
InChIKeyPCXHDPYVBHWFCI-UHFFFAOYSA-N
MW261.36 g/mol
LogP3.15
Rot. Bonds5

About 3-(1-benzylazepan-4-yl)propanoic acid

3-(1-benzylazepan-4-yl)propanoic acid (PubChem CID 82624039) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 3-(1-benzylazepan-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-benzylazepan-4-yl)propanoic acid
PubChem CID82624039
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name3-(1-benzylazepan-4-yl)propanoic acid
SMILESO=C(O)CCC1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C16H23NO2/c18-16(19)9-8-14-7-4-11-17(12-10-14)13-15-5-2-1-3-6-15/h1-3,5-6,14H,4,7-13H2,(H,18,19)
InChIKeyPCXHDPYVBHWFCI-UHFFFAOYSA-N
XLogP3.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-[(4-iodophenyl)methyl]piperidin-4-yl]propanoic acid
CID 65477435
3-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]propanoic acid
CID 62216848
3-[1-[(3-bromophenyl)methyl]piperidin-4-yl]propanoic acid
CID 62217880
3-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]propanoic acid
CID 65062691
1-(4-benzyl-1,4-diazepan-1-yl)-3-cyclopentylpropan-1-one
CID 23768554
2-[(3R)-1-benzylpiperidin-3-yl]acetic acid
CID 86313785
1-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one;oxalic acid
CID 90483423
3-[1-[(3-chloro-4-hydroxyphenyl)methyl]piperidin-4-yl]propanoic acid
CID 65062881
3-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]propanoic acid
CID 62216017
2-(1-benzylpiperidin-4-yl)ethanamine;dihydrochloride
CID 17221509
3-(1-benzylpiperidin-4-yl)-2,2-diphenylpropanamide
CID 19970196
2-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-hydroxypropanedioic acid
CID 174346331

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylazepan-4-yl)propanoic acid?
The IUPAC name of 3-(1-benzylazepan-4-yl)propanoic acid (CID 82624039) is 3-(1-benzylazepan-4-yl)propanoic acid.
What is the SMILES notation for 3-(1-benzylazepan-4-yl)propanoic acid?
The canonical SMILES for 3-(1-benzylazepan-4-yl)propanoic acid is O=C(O)CCC1CCCN(Cc2ccccc2)CC1.
What is the InChIKey of 3-(1-benzylazepan-4-yl)propanoic acid?
The InChIKey is PCXHDPYVBHWFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c18-16(19)9-8-14-7-4-11-17(12-10-14)13-15-5-2-1-3-6-15/h1-3,5-6,14H,4,7-13H2,(H,18,19).
What are the key properties of 3-(1-benzylazepan-4-yl)propanoic acid?
3-(1-benzylazepan-4-yl)propanoic acid has a molecular weight of 261.36 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylazepan-4-yl)propanoic acid is sourced from PubChem (CID 82624039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).