acetylene;1-cyano-2-(3-methylphenyl)guanidine;1-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]azepan-2-one

C23H32N6O3 — CID 142011669

IUPACacetylene;1-cyano-2-(3-methylphenyl)guanidine;1-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]azepan-2-one
SMILESC#C.Cc1cccc(/N=C(\N)NC#N)c1.O=C1CCCCCN1CC(=O)N1CCC(O)C1
InChIInChI=1S/C12H20N2O3.C9H10N4.C2H2/c15-10-5-7-14(8-10)12(17)9-13-6-3-1-2-4-11(13)16;1-7-3-2-4-8(5-7)13-9(11)12-6-10;1-2/h10,15H,1-9H2;2-5H,1H3,(H3,11,12,13);1-2H
InChIKeyWJYPFXPNUKEVDU-UHFFFAOYSA-N
MW440.55 g/mol
LogP1.24
Rot. Bonds3

About acetylene;1-cyano-2-(3-methylphenyl)guanidine;1-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]azepan-2-one

acetylene;1-cyano-2-(3-methylphenyl)guanidine;1-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]azepan-2-one (PubChem CID 142011669) has the molecular formula C23H32N6O3 and a molecular weight of 440.55 g/mol. Its IUPAC name is acetylene;1-cyano-2-(3-methylphenyl)guanidine;1-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]azepan-2-one.

Molecular Properties

Compound Nameacetylene;1-cyano-2-(3-methylphenyl)guanidine;1-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]azepan-2-one
PubChem CID142011669
Molecular FormulaC23H32N6O3
Molecular Weight440.55 g/mol
Exact Mass440.25
IUPAC Nameacetylene;1-cyano-2-(3-methylphenyl)guanidine;1-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]azepan-2-one
SMILESC#C.Cc1cccc(/N=C(\N)NC#N)c1.O=C1CCCCCN1CC(=O)N1CCC(O)C1
InChIInChI=1S/C12H20N2O3.C9H10N4.C2H2/c15-10-5-7-14(8-10)12(17)9-13-6-3-1-2-4-11(13)16;1-7-3-2-4-8(5-7)13-9(11)12-6-10;1-2/h10,15H,1-9H2;2-5H,1H3,(H3,11,12,13);1-2H
InChIKeyWJYPFXPNUKEVDU-UHFFFAOYSA-N
XLogP1.24
TPSA135.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 51.24
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-(methylamino)phenyl]guanidine;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
CID 142011399
acetylene;3,4-difluoro-N-[N'-(3-methylphenyl)carbamimidoyl]benzamide;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
CID 142011630
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
1-cyano-2-[1-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-3-(3-methylphenyl)guanidine
CID 20690899
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;1-cyano-2-[2-methyl-7-(trifluoromethyl)-1-benzofuran-5-yl]guanidine;1-(2-pyrrolidin-1-ylprop-2-enyl)azepan-2-one
CID 142011617
2-[(3S)-1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine
CID 154428196
1-[2-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one
CID 97270431
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 66291636
1-[2-(2-oxoazepan-1-yl)acetyl]-N-phenylpiperidine-4-carboxamide
CID 55408311
acetylene;3,5-difluoro-N-[N'-(4-methoxyphenyl)carbamimidoyl]benzamide;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
CID 142011007

Frequently Asked Questions

What is the IUPAC name of acetylene;1-cyano-2-(3-methylphenyl)guanidine;1-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]azepan-2-one?
The IUPAC name of acetylene;1-cyano-2-(3-methylphenyl)guanidine;1-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]azepan-2-one (CID 142011669) is acetylene;1-cyano-2-(3-methylphenyl)guanidine;1-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]azepan-2-one.
What is the SMILES notation for acetylene;1-cyano-2-(3-methylphenyl)guanidine;1-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]azepan-2-one?
The canonical SMILES for acetylene;1-cyano-2-(3-methylphenyl)guanidine;1-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]azepan-2-one is C#C.Cc1cccc(/N=C(\N)NC#N)c1.O=C1CCCCCN1CC(=O)N1CCC(O)C1.
What is the InChIKey of acetylene;1-cyano-2-(3-methylphenyl)guanidine;1-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]azepan-2-one?
The InChIKey is WJYPFXPNUKEVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3.C9H10N4.C2H2/c15-10-5-7-14(8-10)12(17)9-13-6-3-1-2-4-11(13)16;1-7-3-2-4-8(5-7)13-9(11)12-6-10;1-2/h10,15H,1-9H2;2-5H,1H3,(H3,11,12,13);1-2H.
What are the key properties of acetylene;1-cyano-2-(3-methylphenyl)guanidine;1-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]azepan-2-one?
acetylene;1-cyano-2-(3-methylphenyl)guanidine;1-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]azepan-2-one has a molecular weight of 440.55 g/mol, XLogP of 1.24, 3 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-methylphenyl)guanidine;1-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]azepan-2-one is sourced from PubChem (CID 142011669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).