methyl (E)-3-[5-(cyclohexanecarbonylamino)-2-methylphenyl]prop-2-enoate

C18H23NO3 — CID 126716987

IUPACmethyl (E)-3-[5-(cyclohexanecarbonylamino)-2-methylphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(NC(=O)C2CCCCC2)ccc1C
InChIInChI=1S/C18H23NO3/c1-13-8-10-16(12-15(13)9-11-17(20)22-2)19-18(21)14-6-4-3-5-7-14/h8-12,14H,3-7H2,1-2H3,(H,19,21)/b11-9+
InChIKeyZTHKTIXYMRTYQE-PKNBQFBNSA-N
MW301.39 g/mol
LogP3.70
Rot. Bonds4

About methyl (E)-3-[5-(cyclohexanecarbonylamino)-2-methylphenyl]prop-2-enoate

methyl (E)-3-[5-(cyclohexanecarbonylamino)-2-methylphenyl]prop-2-enoate (PubChem CID 126716987) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is methyl (E)-3-[5-(cyclohexanecarbonylamino)-2-methylphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[5-(cyclohexanecarbonylamino)-2-methylphenyl]prop-2-enoate
PubChem CID126716987
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Namemethyl (E)-3-[5-(cyclohexanecarbonylamino)-2-methylphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(NC(=O)C2CCCCC2)ccc1C
InChIInChI=1S/C18H23NO3/c1-13-8-10-16(12-15(13)9-11-17(20)22-2)19-18(21)14-6-4-3-5-7-14/h8-12,14H,3-7H2,1-2H3,(H,19,21)/b11-9+
InChIKeyZTHKTIXYMRTYQE-PKNBQFBNSA-N
XLogP3.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.70
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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Related Compounds

3-[2-methyl-5-(oxane-3-carbonylamino)phenyl]prop-2-enoic acid
CID 77011669
N-(5-acetamido-2-methylphenyl)cyclopentanecarboxamide
CID 46455101
N-(4-bromo-3-methylphenyl)cyclohexanecarboxamide
CID 766715
N-(4-acetamido-3-methoxyphenyl)cyclohexanecarboxamide
CID 53491142
(E)-3-[4-(cyclopropanecarbonylamino)-2-methylphenyl]prop-2-enoic acid
CID 94230826
4-(cyclooctanecarbonylamino)-2-methylbenzoic acid
CID 65019247
N-[4-(cyclopropanecarbonylamino)phenyl]cyclohexanecarboxamide
CID 25276011
methyl (E)-3-(5-methoxy-2-methylphenyl)prop-2-enoate
CID 13415110
N-[4-methyl-3-(methylsulfamoyl)phenyl]cyclohexanecarboxamide
CID 78788592
N-[3-[[2-(dimethylamino)acetyl]amino]-4-methylphenyl]cycloheptanecarboxamide
CID 131911889
N-(3-amino-4-methoxyphenyl)cyclooctanecarboxamide
CID 65023208
N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]cyclopentanecarboxamide
CID 168537747

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[5-(cyclohexanecarbonylamino)-2-methylphenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[5-(cyclohexanecarbonylamino)-2-methylphenyl]prop-2-enoate (CID 126716987) is methyl (E)-3-[5-(cyclohexanecarbonylamino)-2-methylphenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[5-(cyclohexanecarbonylamino)-2-methylphenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[5-(cyclohexanecarbonylamino)-2-methylphenyl]prop-2-enoate is COC(=O)/C=C/c1cc(NC(=O)C2CCCCC2)ccc1C.
What is the InChIKey of methyl (E)-3-[5-(cyclohexanecarbonylamino)-2-methylphenyl]prop-2-enoate?
The InChIKey is ZTHKTIXYMRTYQE-PKNBQFBNSA-N. The full InChI is InChI=1S/C18H23NO3/c1-13-8-10-16(12-15(13)9-11-17(20)22-2)19-18(21)14-6-4-3-5-7-14/h8-12,14H,3-7H2,1-2H3,(H,19,21)/b11-9+.
What are the key properties of methyl (E)-3-[5-(cyclohexanecarbonylamino)-2-methylphenyl]prop-2-enoate?
methyl (E)-3-[5-(cyclohexanecarbonylamino)-2-methylphenyl]prop-2-enoate has a molecular weight of 301.39 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[5-(cyclohexanecarbonylamino)-2-methylphenyl]prop-2-enoate is sourced from PubChem (CID 126716987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).