methyl 1-[2-(4-chlorophenyl)propanoylamino]-4-propan-2-ylcyclohexane-1-carboxylate

C20H28ClNO3 — CID 22104858

IUPACmethyl 1-[2-(4-chlorophenyl)propanoylamino]-4-propan-2-ylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)C(C)c2ccc(Cl)cc2)CCC(C(C)C)CC1
InChIInChI=1S/C20H28ClNO3/c1-13(2)15-9-11-20(12-10-15,19(24)25-4)22-18(23)14(3)16-5-7-17(21)8-6-16/h5-8,13-15H,9-12H2,1-4H3,(H,22,23)
InChIKeyJLBNWSJFYUUAAH-UHFFFAOYSA-N
MW365.90 g/mol
LogP4.32
Rot. Bonds5

About methyl 1-[2-(4-chlorophenyl)propanoylamino]-4-propan-2-ylcyclohexane-1-carboxylate

methyl 1-[2-(4-chlorophenyl)propanoylamino]-4-propan-2-ylcyclohexane-1-carboxylate (PubChem CID 22104858) has the molecular formula C20H28ClNO3 and a molecular weight of 365.90 g/mol. Its IUPAC name is methyl 1-[2-(4-chlorophenyl)propanoylamino]-4-propan-2-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-chlorophenyl)propanoylamino]-4-propan-2-ylcyclohexane-1-carboxylate
PubChem CID22104858
Molecular FormulaC20H28ClNO3
Molecular Weight365.90 g/mol
Exact Mass365.18
IUPAC Namemethyl 1-[2-(4-chlorophenyl)propanoylamino]-4-propan-2-ylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)C(C)c2ccc(Cl)cc2)CCC(C(C)C)CC1
InChIInChI=1S/C20H28ClNO3/c1-13(2)15-9-11-20(12-10-15,19(24)25-4)22-18(23)14(3)16-5-7-17(21)8-6-16/h5-8,13-15H,9-12H2,1-4H3,(H,22,23)
InChIKeyJLBNWSJFYUUAAH-UHFFFAOYSA-N
XLogP4.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.90
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-chlorophenyl)propanoylamino]-4-propan-2-ylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[2-(4-chlorophenyl)propanoylamino]-4-propan-2-ylcyclohexane-1-carboxylate (CID 22104858) is methyl 1-[2-(4-chlorophenyl)propanoylamino]-4-propan-2-ylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-chlorophenyl)propanoylamino]-4-propan-2-ylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[2-(4-chlorophenyl)propanoylamino]-4-propan-2-ylcyclohexane-1-carboxylate is COC(=O)C1(NC(=O)C(C)c2ccc(Cl)cc2)CCC(C(C)C)CC1.
What is the InChIKey of methyl 1-[2-(4-chlorophenyl)propanoylamino]-4-propan-2-ylcyclohexane-1-carboxylate?
The InChIKey is JLBNWSJFYUUAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClNO3/c1-13(2)15-9-11-20(12-10-15,19(24)25-4)22-18(23)14(3)16-5-7-17(21)8-6-16/h5-8,13-15H,9-12H2,1-4H3,(H,22,23).
What are the key properties of methyl 1-[2-(4-chlorophenyl)propanoylamino]-4-propan-2-ylcyclohexane-1-carboxylate?
methyl 1-[2-(4-chlorophenyl)propanoylamino]-4-propan-2-ylcyclohexane-1-carboxylate has a molecular weight of 365.90 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-chlorophenyl)propanoylamino]-4-propan-2-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 22104858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).