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

C33H38N8O6 — CID 142011491

IUPACacetylene;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
SMILESC#C.Cc1cc2cc(/N=C(\N)NC#N)ccc2o1.O=C(NC1CN(C(=O)CN2CCCCCC2=O)C/C1=N/O)OCc1ccccc1
InChIInChI=1S/C20H26N4O5.C11H10N4O.C2H2/c25-18-9-5-2-6-10-23(18)13-19(26)24-11-16(17(12-24)22-28)21-20(27)29-14-15-7-3-1-4-8-15;1-7-4-8-5-9(2-3-10(8)16-7)15-11(13)14-6-12;1-2/h1,3-4,7-8,16,28H,2,5-6,9-14H2,(H,21,27);2-5H,1H3,(H3,13,14,15);1-2H/b22-17-;;
InChIKeyLKYCKTAFEUQZLR-BBFBTWSBSA-N
MW642.72 g/mol
LogP3.36
Rot. Bonds6

About 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

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 (PubChem CID 142011491) has the molecular formula C33H38N8O6 and a molecular weight of 642.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetylene;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
PubChem CID142011491
Molecular FormulaC33H38N8O6
Molecular Weight642.72 g/mol
Exact Mass642.29
IUPAC Nameacetylene;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
SMILESC#C.Cc1cc2cc(/N=C(\N)NC#N)ccc2o1.O=C(NC1CN(C(=O)CN2CCCCCC2=O)C/C1=N/O)OCc1ccccc1
InChIInChI=1S/C20H26N4O5.C11H10N4O.C2H2/c25-18-9-5-2-6-10-23(18)13-19(26)24-11-16(17(12-24)22-28)21-20(27)29-14-15-7-3-1-4-8-15;1-7-4-8-5-9(2-3-10(8)16-7)15-11(13)14-6-12;1-2/h1,3-4,7-8,16,28H,2,5-6,9-14H2,(H,21,27);2-5H,1H3,(H3,13,14,15);1-2H/b22-17-;;
InChIKeyLKYCKTAFEUQZLR-BBFBTWSBSA-N
XLogP3.36
TPSA198.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.72
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Related Compounds

acetylene;1-cyano-2-(2-methyl-1-benzofuran-5-yl)guanidine;4-[2-(2-oxoazepan-1-yl)acetyl]piperazine-1-carbaldehyde
CID 142011375
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-(3-methylphenyl)guanidine;1-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]azepan-2-one
CID 142011669
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-[2-methyl-7-(trifluoromethyl)-1-benzofuran-5-yl]guanidine;1-(2-pyrrolidin-1-ylprop-2-enyl)azepan-2-one
CID 142011617
1-benzoyl-N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]piperidine-4-carboxamide
CID 142011552
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
1-cyano-2-[(3S)-1-[2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-3-(2-methyl-1-benzofuran-5-yl)guanidine
CID 59969809
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
(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
N-benzyl-2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide
CID 20691310

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#C.Cc1cc2cc(/N=C(\N)NC#N)ccc2o1.O=C(NC1CN(C(=O)CN2CCCCCC2=O)C/C1=N/O)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is LKYCKTAFEUQZLR-BBFBTWSBSA-N. The full InChI is InChI=1S/C20H26N4O5.C11H10N4O.C2H2/c25-18-9-5-2-6-10-23(18)13-19(26)24-11-16(17(12-24)22-28)21-20(27)29-14-15-7-3-1-4-8-15;1-7-4-8-5-9(2-3-10(8)16-7)15-11(13)14-6-12;1-2/h1,3-4,7-8,16,28H,2,5-6,9-14H2,(H,21,27);2-5H,1H3,(H3,13,14,15);1-2H/b22-17-;;.
What are the key properties of 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?
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 has a molecular weight of 642.72 g/mol, XLogP of 3.36, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142011491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).