methyl (E)-2-[(1-amino-3-cyclohepta-1,3,6-trien-1-yl-3-ethylhexylidene)amino]-3,4-dihydroxybut-2-enoate

C20H30N2O4 — CID 144568018

IUPACmethyl (E)-2-[(1-amino-3-cyclohepta-1,3,6-trien-1-yl-3-ethylhexylidene)amino]-3,4-dihydroxybut-2-enoate
SMILESCCCC(CC)(C/C(N)=N\C(C(=O)OC)=C(\O)CO)C1=CC=CCC=C1
InChIInChI=1S/C20H30N2O4/c1-4-12-20(5-2,15-10-8-6-7-9-11-15)13-17(21)22-18(16(24)14-23)19(25)26-3/h6,8-11,23-24H,4-5,7,12-14H2,1-3H3,(H2,21,22)/b18-16+
InChIKeyBFMGNPCUGQVRTH-FBMGVBCBSA-N
MW362.47 g/mol
LogP3.31
Rot. Bonds9

About methyl (E)-2-[(1-amino-3-cyclohepta-1,3,6-trien-1-yl-3-ethylhexylidene)amino]-3,4-dihydroxybut-2-enoate

methyl (E)-2-[(1-amino-3-cyclohepta-1,3,6-trien-1-yl-3-ethylhexylidene)amino]-3,4-dihydroxybut-2-enoate (PubChem CID 144568018) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is methyl (E)-2-[(1-amino-3-cyclohepta-1,3,6-trien-1-yl-3-ethylhexylidene)amino]-3,4-dihydroxybut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(1-amino-3-cyclohepta-1,3,6-trien-1-yl-3-ethylhexylidene)amino]-3,4-dihydroxybut-2-enoate
PubChem CID144568018
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Namemethyl (E)-2-[(1-amino-3-cyclohepta-1,3,6-trien-1-yl-3-ethylhexylidene)amino]-3,4-dihydroxybut-2-enoate
SMILESCCCC(CC)(C/C(N)=N\C(C(=O)OC)=C(\O)CO)C1=CC=CCC=C1
InChIInChI=1S/C20H30N2O4/c1-4-12-20(5-2,15-10-8-6-7-9-11-15)13-17(21)22-18(16(24)14-23)19(25)26-3/h6,8-11,23-24H,4-5,7,12-14H2,1-3H3,(H2,21,22)/b18-16+
InChIKeyBFMGNPCUGQVRTH-FBMGVBCBSA-N
XLogP3.31
TPSA105.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cyclohepta-1,3,6-triene-1-carboxamide;ethane
CID 143923802
cyclohepta-1,3,6-triene-1-carbaldehyde;methoxymethane;propan-1-amine
CID 145370697
N'-(1-cyclohepta-1,3,6-trien-1-ylprop-1-enyl)pentanimidamide
CID 91142648
3-(2-phenylpropan-2-yl)cyclohepta-1,3,5-triene
CID 91047474
N-cyclohepta-1,3,6-trien-1-yl-N-(2-methylbutan-2-yl)propanamide
CID 153346824
diethyl cyclohepta-2,4,7-triene-1,2-dicarboxylate
CID 66809592
5-cyclopenta-1,4-dien-1-yl-5-methylhexan-3-one
CID 101438715
1-O-methyl 3-O-trimethylsilyl (2E)-2-(cyclohexa-1,3-dien-1-ylmethylidene)propanedioate
CID 148878139
[2-amino-2-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]propyl] carbamate
CID 91413440
butane;phenyl carbamate
CID 145076324
methyl 3-hydroxy-2-methylidene-3-propylhexanoate
CID 14006518
1-cyclohepta-1,3,6-trien-1-yl-1-cyclohex-3-en-1-ylethanamine
CID 163749206

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(1-amino-3-cyclohepta-1,3,6-trien-1-yl-3-ethylhexylidene)amino]-3,4-dihydroxybut-2-enoate?
The IUPAC name of methyl (E)-2-[(1-amino-3-cyclohepta-1,3,6-trien-1-yl-3-ethylhexylidene)amino]-3,4-dihydroxybut-2-enoate (CID 144568018) is methyl (E)-2-[(1-amino-3-cyclohepta-1,3,6-trien-1-yl-3-ethylhexylidene)amino]-3,4-dihydroxybut-2-enoate.
What is the SMILES notation for methyl (E)-2-[(1-amino-3-cyclohepta-1,3,6-trien-1-yl-3-ethylhexylidene)amino]-3,4-dihydroxybut-2-enoate?
The canonical SMILES for methyl (E)-2-[(1-amino-3-cyclohepta-1,3,6-trien-1-yl-3-ethylhexylidene)amino]-3,4-dihydroxybut-2-enoate is CCCC(CC)(C/C(N)=N\C(C(=O)OC)=C(\O)CO)C1=CC=CCC=C1.
What is the InChIKey of methyl (E)-2-[(1-amino-3-cyclohepta-1,3,6-trien-1-yl-3-ethylhexylidene)amino]-3,4-dihydroxybut-2-enoate?
The InChIKey is BFMGNPCUGQVRTH-FBMGVBCBSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-4-12-20(5-2,15-10-8-6-7-9-11-15)13-17(21)22-18(16(24)14-23)19(25)26-3/h6,8-11,23-24H,4-5,7,12-14H2,1-3H3,(H2,21,22)/b18-16+.
What are the key properties of methyl (E)-2-[(1-amino-3-cyclohepta-1,3,6-trien-1-yl-3-ethylhexylidene)amino]-3,4-dihydroxybut-2-enoate?
methyl (E)-2-[(1-amino-3-cyclohepta-1,3,6-trien-1-yl-3-ethylhexylidene)amino]-3,4-dihydroxybut-2-enoate has a molecular weight of 362.47 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(1-amino-3-cyclohepta-1,3,6-trien-1-yl-3-ethylhexylidene)amino]-3,4-dihydroxybut-2-enoate is sourced from PubChem (CID 144568018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).