acetylene;1-cyano-2-(2-methyl-1-benzofuran-5-yl)guanidine;4-[2-(2-oxoazepan-1-yl)acetyl]piperazine-1-carbaldehyde

C26H33N7O4 — CID 142011375

IUPACacetylene;1-cyano-2-(2-methyl-1-benzofuran-5-yl)guanidine;4-[2-(2-oxoazepan-1-yl)acetyl]piperazine-1-carbaldehyde
SMILESC#C.Cc1cc2cc(/N=C(\N)NC#N)ccc2o1.O=CN1CCN(C(=O)CN2CCCCCC2=O)CC1
InChIInChI=1S/C13H21N3O3.C11H10N4O.C2H2/c17-11-14-6-8-15(9-7-14)13(19)10-16-5-3-1-2-4-12(16)18;1-7-4-8-5-9(2-3-10(8)16-7)15-11(13)14-6-12;1-2/h11H,1-10H2;2-5H,1H3,(H3,13,14,15);1-2H
InChIKeyHMPBKMUKYJWSGG-UHFFFAOYSA-N
MW507.60 g/mol
LogP1.70
Rot. Bonds4

About acetylene;1-cyano-2-(2-methyl-1-benzofuran-5-yl)guanidine;4-[2-(2-oxoazepan-1-yl)acetyl]piperazine-1-carbaldehyde

acetylene;1-cyano-2-(2-methyl-1-benzofuran-5-yl)guanidine;4-[2-(2-oxoazepan-1-yl)acetyl]piperazine-1-carbaldehyde (PubChem CID 142011375) has the molecular formula C26H33N7O4 and a molecular weight of 507.60 g/mol. Its IUPAC name is acetylene;1-cyano-2-(2-methyl-1-benzofuran-5-yl)guanidine;4-[2-(2-oxoazepan-1-yl)acetyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Nameacetylene;1-cyano-2-(2-methyl-1-benzofuran-5-yl)guanidine;4-[2-(2-oxoazepan-1-yl)acetyl]piperazine-1-carbaldehyde
PubChem CID142011375
Molecular FormulaC26H33N7O4
Molecular Weight507.60 g/mol
Exact Mass507.26
IUPAC Nameacetylene;1-cyano-2-(2-methyl-1-benzofuran-5-yl)guanidine;4-[2-(2-oxoazepan-1-yl)acetyl]piperazine-1-carbaldehyde
SMILESC#C.Cc1cc2cc(/N=C(\N)NC#N)ccc2o1.O=CN1CCN(C(=O)CN2CCCCCC2=O)CC1
InChIInChI=1S/C13H21N3O3.C11H10N4O.C2H2/c17-11-14-6-8-15(9-7-14)13(19)10-16-5-3-1-2-4-12(16)18;1-7-4-8-5-9(2-3-10(8)16-7)15-11(13)14-6-12;1-2/h11H,1-10H2;2-5H,1H3,(H3,13,14,15);1-2H
InChIKeyHMPBKMUKYJWSGG-UHFFFAOYSA-N
XLogP1.70
TPSA148.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

acetylene;benzyl N-[(4Z)-4-hydroxyimino-1-[2-(2-oxoazepan-1-yl)acetyl]pyrrolidin-3-yl]carbamate;1-cyano-2-(2-methyl-1-benzofuran-5-yl)guanidine
CID 142011491
acetylene;molecular hydrogen;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one;4-phenylmethoxybutyl N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]carbamate
CID 142011303
acetylene;1-cyano-2-(4-ethoxyphenyl)guanidine;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
CID 142011742
acetylene;1-cyano-2-[3-(methylamino)phenyl]guanidine;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
CID 142011399
acetylene;1-cyano-2-(3-methylphenyl)guanidine;1-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]azepan-2-one
CID 142011669
acetylene;1-cyano-2-[2-methyl-7-(trifluoromethyl)-1-benzofuran-5-yl]guanidine;1-(2-pyrrolidin-1-ylprop-2-enyl)azepan-2-one
CID 142011617
acetylene;3,5-difluoro-N-[N'-(4-methoxyphenyl)carbamimidoyl]benzamide;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
CID 142011007
1-benzoyl-N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]piperidine-4-carboxamide
CID 142011552
acetylene;3,4-difluoro-N-[N'-(3-methylphenyl)carbamimidoyl]benzamide;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
CID 142011630
(3E)-1-cyano-3-[[1-[2-[(2S)-2-hydroxy-4-azaspiro[2.4]heptan-4-yl]-2-oxoethyl]-2-oxoazepan-3-yl]methylidene]-2-(2-methyl-1-benzofuran-5-yl)guanidine
CID 142011579
2-[3-[(E)-[N-cyano-N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]iminomethyl]-2-oxoazepan-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide
CID 142011730
2-methoxy-N-[(NZ)-N'-(2-methyl-1-benzofuran-5-yl)-N-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]methylidene]carbamimidoyl]benzamide
CID 142010845

Frequently Asked Questions

What is the IUPAC name of acetylene;1-cyano-2-(2-methyl-1-benzofuran-5-yl)guanidine;4-[2-(2-oxoazepan-1-yl)acetyl]piperazine-1-carbaldehyde?
The IUPAC name of acetylene;1-cyano-2-(2-methyl-1-benzofuran-5-yl)guanidine;4-[2-(2-oxoazepan-1-yl)acetyl]piperazine-1-carbaldehyde (CID 142011375) is acetylene;1-cyano-2-(2-methyl-1-benzofuran-5-yl)guanidine;4-[2-(2-oxoazepan-1-yl)acetyl]piperazine-1-carbaldehyde.
What is the SMILES notation for acetylene;1-cyano-2-(2-methyl-1-benzofuran-5-yl)guanidine;4-[2-(2-oxoazepan-1-yl)acetyl]piperazine-1-carbaldehyde?
The canonical SMILES for acetylene;1-cyano-2-(2-methyl-1-benzofuran-5-yl)guanidine;4-[2-(2-oxoazepan-1-yl)acetyl]piperazine-1-carbaldehyde is C#C.Cc1cc2cc(/N=C(\N)NC#N)ccc2o1.O=CN1CCN(C(=O)CN2CCCCCC2=O)CC1.
What is the InChIKey of acetylene;1-cyano-2-(2-methyl-1-benzofuran-5-yl)guanidine;4-[2-(2-oxoazepan-1-yl)acetyl]piperazine-1-carbaldehyde?
The InChIKey is HMPBKMUKYJWSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3.C11H10N4O.C2H2/c17-11-14-6-8-15(9-7-14)13(19)10-16-5-3-1-2-4-12(16)18;1-7-4-8-5-9(2-3-10(8)16-7)15-11(13)14-6-12;1-2/h11H,1-10H2;2-5H,1H3,(H3,13,14,15);1-2H.
What are the key properties of acetylene;1-cyano-2-(2-methyl-1-benzofuran-5-yl)guanidine;4-[2-(2-oxoazepan-1-yl)acetyl]piperazine-1-carbaldehyde?
acetylene;1-cyano-2-(2-methyl-1-benzofuran-5-yl)guanidine;4-[2-(2-oxoazepan-1-yl)acetyl]piperazine-1-carbaldehyde has a molecular weight of 507.60 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;1-cyano-2-(2-methyl-1-benzofuran-5-yl)guanidine;4-[2-(2-oxoazepan-1-yl)acetyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 142011375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).