3-[2-[(4-methylazepan-1-yl)methyl]phenyl]prop-2-enoic acid

C17H23NO2 — CID 77002011

IUPAC3-[2-[(4-methylazepan-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCC1CCCN(Cc2ccccc2C=CC(=O)O)CC1
InChIInChI=1S/C17H23NO2/c1-14-5-4-11-18(12-10-14)13-16-7-3-2-6-15(16)8-9-17(19)20/h2-3,6-9,14H,4-5,10-13H2,1H3,(H,19,20)
InChIKeyKTUNGPXQMDAPPB-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.41
Rot. Bonds4

About 3-[2-[(4-methylazepan-1-yl)methyl]phenyl]prop-2-enoic acid

3-[2-[(4-methylazepan-1-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 77002011) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-[2-[(4-methylazepan-1-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(4-methylazepan-1-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID77002011
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name3-[2-[(4-methylazepan-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCC1CCCN(Cc2ccccc2C=CC(=O)O)CC1
InChIInChI=1S/C17H23NO2/c1-14-5-4-11-18(12-10-14)13-16-7-3-2-6-15(16)8-9-17(19)20/h2-3,6-9,14H,4-5,10-13H2,1H3,(H,19,20)
InChIKeyKTUNGPXQMDAPPB-UHFFFAOYSA-N
XLogP3.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-methoxy-2-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77065455
3-[2-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-enoic acid
CID 76979609
(E)-3-[2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 115966742
3-[2-[(3-methylthiomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid
CID 77016247
3-(4-methylazepan-1-yl)-1-phenylpropan-1-one
CID 55249403
(E)-3-[2-(4-methylazepan-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 114057014
3-[2-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76987316
2-[(4-methylazepan-1-yl)methyl]benzenecarbothioamide
CID 63622416
3-[2-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 76908365
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
1-(4-methylazepan-1-yl)-3-phenylpropan-2-one
CID 63623746
(E)-N-[2-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 55710492

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-methylazepan-1-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(4-methylazepan-1-yl)methyl]phenyl]prop-2-enoic acid (CID 77002011) is 3-[2-[(4-methylazepan-1-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(4-methylazepan-1-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(4-methylazepan-1-yl)methyl]phenyl]prop-2-enoic acid is CC1CCCN(Cc2ccccc2C=CC(=O)O)CC1.
What is the InChIKey of 3-[2-[(4-methylazepan-1-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is KTUNGPXQMDAPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-14-5-4-11-18(12-10-14)13-16-7-3-2-6-15(16)8-9-17(19)20/h2-3,6-9,14H,4-5,10-13H2,1H3,(H,19,20).
What are the key properties of 3-[2-[(4-methylazepan-1-yl)methyl]phenyl]prop-2-enoic acid?
3-[2-[(4-methylazepan-1-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 273.38 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-methylazepan-1-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77002011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).