(E)-3-[4-(azepan-1-yl)-3-methylphenyl]prop-2-enoic acid

C16H21NO2 — CID 55039965

IUPAC(E)-3-[4-(azepan-1-yl)-3-methylphenyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)ccc1N1CCCCCC1
InChIInChI=1S/C16H21NO2/c1-13-12-14(7-9-16(18)19)6-8-15(13)17-10-4-2-3-5-11-17/h6-9,12H,2-5,10-11H2,1H3,(H,18,19)/b9-7+
InChIKeyQAOUMKQHIZOPBV-VQHVLOKHSA-N
MW259.35 g/mol
LogP3.47
Rot. Bonds3

About (E)-3-[4-(azepan-1-yl)-3-methylphenyl]prop-2-enoic acid

(E)-3-[4-(azepan-1-yl)-3-methylphenyl]prop-2-enoic acid (PubChem CID 55039965) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (E)-3-[4-(azepan-1-yl)-3-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(azepan-1-yl)-3-methylphenyl]prop-2-enoic acid
PubChem CID55039965
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(E)-3-[4-(azepan-1-yl)-3-methylphenyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)ccc1N1CCCCCC1
InChIInChI=1S/C16H21NO2/c1-13-12-14(7-9-16(18)19)6-8-15(13)17-10-4-2-3-5-11-17/h6-9,12H,2-5,10-11H2,1H3,(H,18,19)/b9-7+
InChIKeyQAOUMKQHIZOPBV-VQHVLOKHSA-N
XLogP3.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(azepan-1-yl)-3-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(azepan-1-yl)-3-methylphenyl]prop-2-enoic acid (CID 55039965) is (E)-3-[4-(azepan-1-yl)-3-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(azepan-1-yl)-3-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(azepan-1-yl)-3-methylphenyl]prop-2-enoic acid is Cc1cc(/C=C/C(=O)O)ccc1N1CCCCCC1.
What is the InChIKey of (E)-3-[4-(azepan-1-yl)-3-methylphenyl]prop-2-enoic acid?
The InChIKey is QAOUMKQHIZOPBV-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H21NO2/c1-13-12-14(7-9-16(18)19)6-8-15(13)17-10-4-2-3-5-11-17/h6-9,12H,2-5,10-11H2,1H3,(H,18,19)/b9-7+.
What are the key properties of (E)-3-[4-(azepan-1-yl)-3-methylphenyl]prop-2-enoic acid?
(E)-3-[4-(azepan-1-yl)-3-methylphenyl]prop-2-enoic acid has a molecular weight of 259.35 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(azepan-1-yl)-3-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 55039965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).