methyl (3Z,5E)-5-[[(4-aminocyclohexanecarbonyl)amino]methyl]-2-methylidenehepta-3,5-dienoate

C17H26N2O3 — CID 88880594

IUPACmethyl (3Z,5E)-5-[[(4-aminocyclohexanecarbonyl)amino]methyl]-2-methylidenehepta-3,5-dienoate
SMILESC=C(/C=C\C(=C/C)CNC(=O)C1CCC(N)CC1)C(=O)OC
InChIInChI=1S/C17H26N2O3/c1-4-13(6-5-12(2)17(21)22-3)11-19-16(20)14-7-9-15(18)10-8-14/h4-6,14-15H,2,7-11,18H2,1,3H3,(H,19,20)/b6-5-,13-4+
InChIKeyIZWKIHHTHSQTIK-BDNXDWBHSA-N
MW306.41 g/mol
LogP1.85
Rot. Bonds6

About methyl (3Z,5E)-5-[[(4-aminocyclohexanecarbonyl)amino]methyl]-2-methylidenehepta-3,5-dienoate

methyl (3Z,5E)-5-[[(4-aminocyclohexanecarbonyl)amino]methyl]-2-methylidenehepta-3,5-dienoate (PubChem CID 88880594) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is methyl (3Z,5E)-5-[[(4-aminocyclohexanecarbonyl)amino]methyl]-2-methylidenehepta-3,5-dienoate.

Molecular Properties

Compound Namemethyl (3Z,5E)-5-[[(4-aminocyclohexanecarbonyl)amino]methyl]-2-methylidenehepta-3,5-dienoate
PubChem CID88880594
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Namemethyl (3Z,5E)-5-[[(4-aminocyclohexanecarbonyl)amino]methyl]-2-methylidenehepta-3,5-dienoate
SMILESC=C(/C=C\C(=C/C)CNC(=O)C1CCC(N)CC1)C(=O)OC
InChIInChI=1S/C17H26N2O3/c1-4-13(6-5-12(2)17(21)22-3)11-19-16(20)14-7-9-15(18)10-8-14/h4-6,14-15H,2,7-11,18H2,1,3H3,(H,19,20)/b6-5-,13-4+
InChIKeyIZWKIHHTHSQTIK-BDNXDWBHSA-N
XLogP1.85
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3Z,5E)-5-[[(4-aminocyclohexanecarbonyl)amino]methyl]-2-methylidenehepta-3,5-dienoate with MolForge

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Related Compounds

4-O-[(2S,4Z,6Z)-2-(cyclohexanecarbonylamino)-3-methylideneocta-4,6-dienyl] 1-O-methyl (E)-but-2-enedioate
CID 126495706
4-O-[(2S,4Z,6Z)-2-(cyclohexanecarbonylamino)-3-methylideneocta-4,6-dienyl] 1-O-ethyl (E)-but-2-enedioate
CID 126495707
ethane;N-[(3E)-5-methylhexa-1,3,5-trien-3-yl]-4-(prop-2-enoylamino)cyclohexane-1-carboxamide
CID 177358874
Methyl 4-[(4-carbamoylcyclohexyl)amino]-2-ethylbut-2-enoate
CID 113792895
Methyl 4-[(4-carbamoylcyclohexyl)amino]-2-methylbut-2-enoate
CID 113792900
N-[(3E)-5-methylhexa-1,3,5-trien-3-yl]-4-(prop-2-enoylamino)cyclohexane-1-carboxamide
CID 177358875

Frequently Asked Questions

What is the IUPAC name of methyl (3Z,5E)-5-[[(4-aminocyclohexanecarbonyl)amino]methyl]-2-methylidenehepta-3,5-dienoate?
The IUPAC name of methyl (3Z,5E)-5-[[(4-aminocyclohexanecarbonyl)amino]methyl]-2-methylidenehepta-3,5-dienoate (CID 88880594) is methyl (3Z,5E)-5-[[(4-aminocyclohexanecarbonyl)amino]methyl]-2-methylidenehepta-3,5-dienoate.
What is the SMILES notation for methyl (3Z,5E)-5-[[(4-aminocyclohexanecarbonyl)amino]methyl]-2-methylidenehepta-3,5-dienoate?
The canonical SMILES for methyl (3Z,5E)-5-[[(4-aminocyclohexanecarbonyl)amino]methyl]-2-methylidenehepta-3,5-dienoate is C=C(/C=C\C(=C/C)CNC(=O)C1CCC(N)CC1)C(=O)OC.
What is the InChIKey of methyl (3Z,5E)-5-[[(4-aminocyclohexanecarbonyl)amino]methyl]-2-methylidenehepta-3,5-dienoate?
The InChIKey is IZWKIHHTHSQTIK-BDNXDWBHSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-4-13(6-5-12(2)17(21)22-3)11-19-16(20)14-7-9-15(18)10-8-14/h4-6,14-15H,2,7-11,18H2,1,3H3,(H,19,20)/b6-5-,13-4+.
What are the key properties of methyl (3Z,5E)-5-[[(4-aminocyclohexanecarbonyl)amino]methyl]-2-methylidenehepta-3,5-dienoate?
methyl (3Z,5E)-5-[[(4-aminocyclohexanecarbonyl)amino]methyl]-2-methylidenehepta-3,5-dienoate has a molecular weight of 306.41 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3Z,5E)-5-[[(4-aminocyclohexanecarbonyl)amino]methyl]-2-methylidenehepta-3,5-dienoate is sourced from PubChem (CID 88880594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).