3-amino-N-[[1-(N'-cyanocarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide

C19H22N8O — CID 89126639

IUPAC3-amino-N-[[1-(N'-cyanocarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide
SMILESN#C/N=C(\N)N1CCC(CNC(=O)c2nccnc2N)(c2ccccc2)CC1
InChIInChI=1S/C19H22N8O/c20-13-26-18(22)27-10-6-19(7-11-27,14-4-2-1-3-5-14)12-25-17(28)15-16(21)24-9-8-23-15/h1-5,8-9H,6-7,10-12H2,(H2,21,24)(H2,22,26)(H,25,28)
InChIKeyQGIOVBCUVPVJPC-UHFFFAOYSA-N
MW378.44 g/mol
LogP0.62
Rot. Bonds4

About 3-amino-N-[[1-(N'-cyanocarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide

3-amino-N-[[1-(N'-cyanocarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide (PubChem CID 89126639) has the molecular formula C19H22N8O and a molecular weight of 378.44 g/mol. Its IUPAC name is 3-amino-N-[[1-(N'-cyanocarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[[1-(N'-cyanocarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide
PubChem CID89126639
Molecular FormulaC19H22N8O
Molecular Weight378.44 g/mol
Exact Mass378.19
IUPAC Name3-amino-N-[[1-(N'-cyanocarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide
SMILESN#C/N=C(\N)N1CCC(CNC(=O)c2nccnc2N)(c2ccccc2)CC1
InChIInChI=1S/C19H22N8O/c20-13-26-18(22)27-10-6-19(7-11-27,14-4-2-1-3-5-14)12-25-17(28)15-16(21)24-9-8-23-15/h1-5,8-9H,6-7,10-12H2,(H2,21,24)(H2,22,26)(H,25,28)
InChIKeyQGIOVBCUVPVJPC-UHFFFAOYSA-N
XLogP0.62
TPSA146.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrazine-2-carboxamide;ethane
CID 142821686
3-amino-N-[[1-(dimethylsulfamoyl)-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide
CID 22240827
3-amino-N-[[1-(1-methylsulfanyl-2-nitroethenyl)-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide
CID 76826294
N-[[1-(N'-cyanocarbamimidoyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]pyrazine-2-carboxamide
CID 142821711
3-amino-N-[[1-[(Z)-N'-isocyanocarbamimidoyl]-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide;3-amino-N-[(4-phenylpiperidin-4-yl)methyl]pyrazine-2-carboxamide;N-isocyano-1,1-diphenoxymethanimine;phenyl (1E)-4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-N-isocyano-4-phenylpiperidine-1-carboximidate
CID 172955077
3-amino-N-[(1-phenylsulfanylcyclopropyl)methyl]pyrazine-2-carboxamide
CID 56785863
phenyl N-cyano-4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidine-1-carboximidate
CID 89126629
N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-hydroxypyridine-2-carboxamide
CID 58842725
methyl 4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidine-1-carboxylate
CID 20694798
N-[[1-(N-cyano-N'-ethylcarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]-3,5-difluorobenzamide
CID 23600893
3-amino-N-[[4-(3-fluorophenyl)azepan-4-yl]methyl]pyrazine-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl 4-(aminomethyl)-4-(3-fluorophenyl)azepane-1-carboxylate;tert-butyl 4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)azepane-1-carboxylate;methane
CID 159945544
3-amino-4-chloro-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 91769760

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[1-(N'-cyanocarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[[1-(N'-cyanocarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide (CID 89126639) is 3-amino-N-[[1-(N'-cyanocarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[[1-(N'-cyanocarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[[1-(N'-cyanocarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide is N#C/N=C(\N)N1CCC(CNC(=O)c2nccnc2N)(c2ccccc2)CC1.
What is the InChIKey of 3-amino-N-[[1-(N'-cyanocarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide?
The InChIKey is QGIOVBCUVPVJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O/c20-13-26-18(22)27-10-6-19(7-11-27,14-4-2-1-3-5-14)12-25-17(28)15-16(21)24-9-8-23-15/h1-5,8-9H,6-7,10-12H2,(H2,21,24)(H2,22,26)(H,25,28).
What are the key properties of 3-amino-N-[[1-(N'-cyanocarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide?
3-amino-N-[[1-(N'-cyanocarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide has a molecular weight of 378.44 g/mol, XLogP of 0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[1-(N'-cyanocarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 89126639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).