acetylene;1-cyano-2-[3-(methylamino)phenyl]guanidine;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one

C23H33N7O2 — CID 142011399

IUPACacetylene;1-cyano-2-[3-(methylamino)phenyl]guanidine;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
SMILESC#C.CNc1cccc(/N=C(\N)NC#N)c1.O=C(CN1CCCCCC1=O)N1CCCC1
InChIInChI=1S/C12H20N2O2.C9H11N5.C2H2/c15-11-6-2-1-3-9-14(11)10-12(16)13-7-4-5-8-13;1-12-7-3-2-4-8(5-7)14-9(11)13-6-10;1-2/h1-10H2;2-5,12H,1H3,(H3,11,13,14);1-2H
InChIKeyFPOYYENGCFULHE-UHFFFAOYSA-N
MW439.56 g/mol
LogP2.01
Rot. Bonds4

About acetylene;1-cyano-2-[3-(methylamino)phenyl]guanidine;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one

acetylene;1-cyano-2-[3-(methylamino)phenyl]guanidine;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one (PubChem CID 142011399) has the molecular formula C23H33N7O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is acetylene;1-cyano-2-[3-(methylamino)phenyl]guanidine;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one.

Molecular Properties

Compound Nameacetylene;1-cyano-2-[3-(methylamino)phenyl]guanidine;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
PubChem CID142011399
Molecular FormulaC23H33N7O2
Molecular Weight439.56 g/mol
Exact Mass439.27
IUPAC Nameacetylene;1-cyano-2-[3-(methylamino)phenyl]guanidine;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
SMILESC#C.CNc1cccc(/N=C(\N)NC#N)c1.O=C(CN1CCCCCC1=O)N1CCCC1
InChIInChI=1S/C12H20N2O2.C9H11N5.C2H2/c15-11-6-2-1-3-9-14(11)10-12(16)13-7-4-5-8-13;1-12-7-3-2-4-8(5-7)14-9(11)13-6-10;1-2/h1-10H2;2-5,12H,1H3,(H3,11,13,14);1-2H
InChIKeyFPOYYENGCFULHE-UHFFFAOYSA-N
XLogP2.01
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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-(2-methyl-1-benzofuran-5-yl)guanidine;4-[2-(2-oxoazepan-1-yl)acetyl]piperazine-1-carbaldehyde
CID 142011375
acetylene;3,4-difluoro-N-[N'-(3-methylphenyl)carbamimidoyl]benzamide;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
CID 142011630
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;3,5-difluoro-N-[N'-(4-methoxyphenyl)carbamimidoyl]benzamide;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
CID 142011007
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-[2-(2-oxoazepan-1-yl)acetyl]-N-phenylpiperidine-4-carboxamide
CID 55408311
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
1-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl]piperidin-2-one
CID 74239747
N-(3-carbamothioylphenyl)-2-(2-oxoazepan-1-yl)acetamide
CID 28543386
[3-(methylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 70790157

Frequently Asked Questions

What is the IUPAC name of acetylene;1-cyano-2-[3-(methylamino)phenyl]guanidine;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one?
The IUPAC name of acetylene;1-cyano-2-[3-(methylamino)phenyl]guanidine;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one (CID 142011399) is acetylene;1-cyano-2-[3-(methylamino)phenyl]guanidine;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one.
What is the SMILES notation for acetylene;1-cyano-2-[3-(methylamino)phenyl]guanidine;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one?
The canonical SMILES for acetylene;1-cyano-2-[3-(methylamino)phenyl]guanidine;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one is C#C.CNc1cccc(/N=C(\N)NC#N)c1.O=C(CN1CCCCCC1=O)N1CCCC1.
What is the InChIKey of acetylene;1-cyano-2-[3-(methylamino)phenyl]guanidine;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one?
The InChIKey is FPOYYENGCFULHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2.C9H11N5.C2H2/c15-11-6-2-1-3-9-14(11)10-12(16)13-7-4-5-8-13;1-12-7-3-2-4-8(5-7)14-9(11)13-6-10;1-2/h1-10H2;2-5,12H,1H3,(H3,11,13,14);1-2H.
What are the key properties of acetylene;1-cyano-2-[3-(methylamino)phenyl]guanidine;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one?
acetylene;1-cyano-2-[3-(methylamino)phenyl]guanidine;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one has a molecular weight of 439.56 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;1-cyano-2-[3-(methylamino)phenyl]guanidine;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one is sourced from PubChem (CID 142011399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).