methyl (E)-4-[benzyl-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]amino]but-2-enoate

C22H31NO2 — CID 5377124

IUPACmethyl (E)-4-[benzyl-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CN(Cc1ccccc1)C(C)(C)C1CC=C(C)CC1
InChIInChI=1S/C22H31NO2/c1-18-12-14-20(15-13-18)22(2,3)23(16-8-11-21(24)25-4)17-19-9-6-5-7-10-19/h5-12,20H,13-17H2,1-4H3/b11-8+
InChIKeyFPSHTOZIFXIJBP-DHZHZOJOSA-N
MW341.50 g/mol
LogP4.74
Rot. Bonds7

About methyl (E)-4-[benzyl-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]amino]but-2-enoate

methyl (E)-4-[benzyl-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]amino]but-2-enoate (PubChem CID 5377124) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is methyl (E)-4-[benzyl-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[benzyl-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]amino]but-2-enoate
PubChem CID5377124
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Namemethyl (E)-4-[benzyl-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CN(Cc1ccccc1)C(C)(C)C1CC=C(C)CC1
InChIInChI=1S/C22H31NO2/c1-18-12-14-20(15-13-18)22(2,3)23(16-8-11-21(24)25-4)17-19-9-6-5-7-10-19/h5-12,20H,13-17H2,1-4H3/b11-8+
InChIKeyFPSHTOZIFXIJBP-DHZHZOJOSA-N
XLogP4.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (E)-4-[benzyl-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]amino]but-2-enoate with MolForge

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Related Compounds

2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl (E)-3-phenylprop-2-enoate
CID 20838599
methyl 5-[benzyl(methyl)amino]pent-2-enoate
CID 59035143
1-O-methyl 4-O-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl] butanedioate
CID 101137295
methyl 2-cyclohexyl-2-(dibenzylamino)propanoate
CID 174673383
methyl (E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoate
CID 13449435
methyl (E)-3-(dibenzylamino)prop-2-enoate
CID 5382919
ethyl (E)-4-(dibenzylamino)(213C)but-2-enoate
CID 11151051
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl (E)-2-methylbut-2-enoate
CID 91754109
methyl (Z)-3-[benzyl-[[(1S)-cyclohexa-2,4-dien-1-yl]methyl]amino]prop-2-enoate
CID 177453216
methyl (E)-4-(2-formyl-N-[(E)-4-methoxy-4-oxobut-2-enyl]anilino)but-2-enoate
CID 11255574
trimethyl (3E)-4-[benzyl-[(E)-4-ethoxy-4-oxobut-2-enyl]amino]buta-1,3-diene-1,1,3-tricarboxylate
CID 10993964
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl formate
CID 16537

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[benzyl-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[benzyl-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]amino]but-2-enoate (CID 5377124) is methyl (E)-4-[benzyl-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[benzyl-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[benzyl-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]amino]but-2-enoate is COC(=O)/C=C/CN(Cc1ccccc1)C(C)(C)C1CC=C(C)CC1.
What is the InChIKey of methyl (E)-4-[benzyl-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]amino]but-2-enoate?
The InChIKey is FPSHTOZIFXIJBP-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H31NO2/c1-18-12-14-20(15-13-18)22(2,3)23(16-8-11-21(24)25-4)17-19-9-6-5-7-10-19/h5-12,20H,13-17H2,1-4H3/b11-8+.
What are the key properties of methyl (E)-4-[benzyl-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]amino]but-2-enoate?
methyl (E)-4-[benzyl-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]amino]but-2-enoate has a molecular weight of 341.50 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[benzyl-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]amino]but-2-enoate is sourced from PubChem (CID 5377124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).