[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate

C19H24ClNO3 — CID 24982881

IUPAC[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccccc1Cl)C(=O)NC1CCCCC1C
InChIInChI=1S/C19H24ClNO3/c1-13-7-3-6-10-17(13)21-19(23)14(2)24-18(22)12-11-15-8-4-5-9-16(15)20/h4-5,8-9,11-14,17H,3,6-7,10H2,1-2H3,(H,21,23)/b12-11+
InChIKeyXRENGYDAEZDTHE-VAWYXSNFSA-N
MW349.86 g/mol
LogP3.98
Rot. Bonds5

About [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate

[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate (PubChem CID 24982881) has the molecular formula C19H24ClNO3 and a molecular weight of 349.86 g/mol. Its IUPAC name is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
PubChem CID24982881
Molecular FormulaC19H24ClNO3
Molecular Weight349.86 g/mol
Exact Mass349.14
IUPAC Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccccc1Cl)C(=O)NC1CCCCC1C
InChIInChI=1S/C19H24ClNO3/c1-13-7-3-6-10-17(13)21-19(23)14(2)24-18(22)12-11-15-8-4-5-9-16(15)20/h4-5,8-9,11-14,17H,3,6-7,10H2,1-2H3,(H,21,23)/b12-11+
InChIKeyXRENGYDAEZDTHE-VAWYXSNFSA-N
XLogP3.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 53.98
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 [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate (CID 24982881) is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The canonical SMILES for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate is CC(OC(=O)/C=C/c1ccccc1Cl)C(=O)NC1CCCCC1C.
What is the InChIKey of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The InChIKey is XRENGYDAEZDTHE-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H24ClNO3/c1-13-7-3-6-10-17(13)21-19(23)14(2)24-18(22)12-11-15-8-4-5-9-16(15)20/h4-5,8-9,11-14,17H,3,6-7,10H2,1-2H3,(H,21,23)/b12-11+.
What are the key properties of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate?
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate has a molecular weight of 349.86 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 24982881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).