methyl 2-[[4-[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3,4-dimethylpent-2-enoate

C18H27N3O3 — CID 77169775

IUPACmethyl 2-[[4-[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3,4-dimethylpent-2-enoate
SMILESCOC(=O)C(Cc1ccc(OCCN=C(N)N)cc1)=C(C)C(C)C
InChIInChI=1S/C18H27N3O3/c1-12(2)13(3)16(17(22)23-4)11-14-5-7-15(8-6-14)24-10-9-21-18(19)20/h5-8,12H,9-11H2,1-4H3,(H4,19,20,21)
InChIKeyQOKHOINGISPKOR-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.03
Rot. Bonds8

About methyl 2-[[4-[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3,4-dimethylpent-2-enoate

methyl 2-[[4-[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3,4-dimethylpent-2-enoate (PubChem CID 77169775) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is methyl 2-[[4-[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3,4-dimethylpent-2-enoate.

Molecular Properties

Compound Namemethyl 2-[[4-[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3,4-dimethylpent-2-enoate
PubChem CID77169775
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Namemethyl 2-[[4-[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3,4-dimethylpent-2-enoate
SMILESCOC(=O)C(Cc1ccc(OCCN=C(N)N)cc1)=C(C)C(C)C
InChIInChI=1S/C18H27N3O3/c1-12(2)13(3)16(17(22)23-4)11-14-5-7-15(8-6-14)24-10-9-21-18(19)20/h5-8,12H,9-11H2,1-4H3,(H4,19,20,21)
InChIKeyQOKHOINGISPKOR-UHFFFAOYSA-N
XLogP2.03
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

carbon dioxide;methyl (E)-2-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]-3,4-dimethylpent-2-enoate
CID 160686347
methyl (E)-2-[(4-cyclopentyloxyphenyl)methyl]-3,4-dimethylpent-2-enoate
CID 159801557
propan-2-yl (2S)-3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-methylpropanoate
CID 147302084
2-[2-(4-pentoxyphenyl)ethyl]guanidine
CID 161155288
methyl 4-[4-[(diaminomethylideneamino)methyl]phenoxy]butanoate
CID 111337632
N-[2-[4-(2-oxopropyl)phenoxy]ethyl]acetamide
CID 70467709
2-[2-(4-phenylphenoxy)ethyl]guanidine
CID 95464158
dimethyl (Z)-2-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3-propan-2-ylbut-2-enedioate
CID 66648818
(2S)-3-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 59873427
2-[4-(3-methylbutoxy)phenyl]acetate
CID 6947053
2-(4-aminophenyl)-N-[4-(3-methylbutoxy)phenyl]acetamide
CID 54795816
N-acetyl-2-[4-(2-methoxyethoxy)phenyl]acetamide
CID 70228842

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3,4-dimethylpent-2-enoate?
The IUPAC name of methyl 2-[[4-[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3,4-dimethylpent-2-enoate (CID 77169775) is methyl 2-[[4-[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3,4-dimethylpent-2-enoate.
What is the SMILES notation for methyl 2-[[4-[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3,4-dimethylpent-2-enoate?
The canonical SMILES for methyl 2-[[4-[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3,4-dimethylpent-2-enoate is COC(=O)C(Cc1ccc(OCCN=C(N)N)cc1)=C(C)C(C)C.
What is the InChIKey of methyl 2-[[4-[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3,4-dimethylpent-2-enoate?
The InChIKey is QOKHOINGISPKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-12(2)13(3)16(17(22)23-4)11-14-5-7-15(8-6-14)24-10-9-21-18(19)20/h5-8,12H,9-11H2,1-4H3,(H4,19,20,21).
What are the key properties of methyl 2-[[4-[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3,4-dimethylpent-2-enoate?
methyl 2-[[4-[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3,4-dimethylpent-2-enoate has a molecular weight of 333.43 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-3,4-dimethylpent-2-enoate is sourced from PubChem (CID 77169775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).