(E)-3-[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-enoic acid

C15H19ClN2O2 — CID 114858083

IUPAC(E)-3-[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-enoic acid
SMILESCN1CCCN(c2ccc(Cl)cc2/C=C/C(=O)O)CC1
InChIInChI=1S/C15H19ClN2O2/c1-17-7-2-8-18(10-9-17)14-5-4-13(16)11-12(14)3-6-15(19)20/h3-6,11H,2,7-10H2,1H3,(H,19,20)/b6-3+
InChIKeyYKCOBZUBXMRRRD-ZZXKWVIFSA-N
MW294.78 g/mol
LogP2.58
Rot. Bonds3

About (E)-3-[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-enoic acid

(E)-3-[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-enoic acid (PubChem CID 114858083) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-enoic acid
PubChem CID114858083
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC Name(E)-3-[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-enoic acid
SMILESCN1CCCN(c2ccc(Cl)cc2/C=C/C(=O)O)CC1
InChIInChI=1S/C15H19ClN2O2/c1-17-7-2-8-18(10-9-17)14-5-4-13(16)11-12(14)3-6-15(19)20/h3-6,11H,2,7-10H2,1H3,(H,19,20)/b6-3+
InChIKeyYKCOBZUBXMRRRD-ZZXKWVIFSA-N
XLogP2.58
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-enoic acid (CID 114858083) is (E)-3-[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-enoic acid is CN1CCCN(c2ccc(Cl)cc2/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-3-[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is YKCOBZUBXMRRRD-ZZXKWVIFSA-N. The full InChI is InChI=1S/C15H19ClN2O2/c1-17-7-2-8-18(10-9-17)14-5-4-13(16)11-12(14)3-6-15(19)20/h3-6,11H,2,7-10H2,1H3,(H,19,20)/b6-3+.
What are the key properties of (E)-3-[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-enoic acid?
(E)-3-[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 294.78 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 114858083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).