ethene;2-methyl-N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]pentanamide

C18H25N3O2 — CID 142011180

IUPACethene;2-methyl-N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]pentanamide
SMILESC=C.CCCC(C)C(=O)N/C(N)=N/c1ccc2oc(C)cc2c1
InChIInChI=1S/C16H21N3O2.C2H4/c1-4-5-10(2)15(20)19-16(17)18-13-6-7-14-12(9-13)8-11(3)21-14;1-2/h6-10H,4-5H2,1-3H3,(H3,17,18,19,20);1-2H2
InChIKeyGCQRVKIPHXTSMX-UHFFFAOYSA-N
MW315.42 g/mol
LogP4.04
Rot. Bonds4

About ethene;2-methyl-N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]pentanamide

ethene;2-methyl-N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]pentanamide (PubChem CID 142011180) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is ethene;2-methyl-N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]pentanamide.

Molecular Properties

Compound Nameethene;2-methyl-N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]pentanamide
PubChem CID142011180
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Nameethene;2-methyl-N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]pentanamide
SMILESC=C.CCCC(C)C(=O)N/C(N)=N/c1ccc2oc(C)cc2c1
InChIInChI=1S/C16H21N3O2.C2H4/c1-4-5-10(2)15(20)19-16(17)18-13-6-7-14-12(9-13)8-11(3)21-14;1-2/h6-10H,4-5H2,1-3H3,(H3,17,18,19,20);1-2H2
InChIKeyGCQRVKIPHXTSMX-UHFFFAOYSA-N
XLogP4.04
TPSA80.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethene;2-methyl-N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]pentanamide?
The IUPAC name of ethene;2-methyl-N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]pentanamide (CID 142011180) is ethene;2-methyl-N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]pentanamide.
What is the SMILES notation for ethene;2-methyl-N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]pentanamide?
The canonical SMILES for ethene;2-methyl-N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]pentanamide is C=C.CCCC(C)C(=O)N/C(N)=N/c1ccc2oc(C)cc2c1.
What is the InChIKey of ethene;2-methyl-N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]pentanamide?
The InChIKey is GCQRVKIPHXTSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2.C2H4/c1-4-5-10(2)15(20)19-16(17)18-13-6-7-14-12(9-13)8-11(3)21-14;1-2/h6-10H,4-5H2,1-3H3,(H3,17,18,19,20);1-2H2.
What are the key properties of ethene;2-methyl-N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]pentanamide?
ethene;2-methyl-N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]pentanamide has a molecular weight of 315.42 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;2-methyl-N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]pentanamide is sourced from PubChem (CID 142011180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).