(1Z)-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-2-amino-2-iminoethanimidoyl cyanide

C16H21N7 — CID 172978817

IUPAC(1Z)-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-2-amino-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(N2CCN3CCCC3C2)cc1
InChIInChI=1S/C16H21N7/c17-10-15(16(18)19)21-20-12-3-5-13(6-4-12)23-9-8-22-7-1-2-14(22)11-23/h3-6,14,20H,1-2,7-9,11H2,(H3,18,19)/b21-15+
InChIKeyZFYHBQYYZIXRQD-RCCKNPSSSA-N
MW311.39 g/mol
LogP1.20
Rot. Bonds4

About (1Z)-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-2-amino-2-iminoethanimidoyl cyanide

(1Z)-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-2-amino-2-iminoethanimidoyl cyanide (PubChem CID 172978817) has the molecular formula C16H21N7 and a molecular weight of 311.39 g/mol. Its IUPAC name is (1Z)-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-2-amino-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-2-amino-2-iminoethanimidoyl cyanide
PubChem CID172978817
Molecular FormulaC16H21N7
Molecular Weight311.39 g/mol
Exact Mass311.19
IUPAC Name(1Z)-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-2-amino-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(N2CCN3CCCC3C2)cc1
InChIInChI=1S/C16H21N7/c17-10-15(16(18)19)21-20-12-3-5-13(6-4-12)23-9-8-22-7-1-2-14(22)11-23/h3-6,14,20H,1-2,7-9,11H2,(H3,18,19)/b21-15+
InChIKeyZFYHBQYYZIXRQD-RCCKNPSSSA-N
XLogP1.20
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1Z)-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-2-amino-2-iminoethanimidoyl cyanide with MolForge

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Related Compounds

(1Z)-2-amino-N-[4-(4-carbamoylpiperidin-1-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172978875
(1Z)-2-amino-2-imino-N-(4-piperazin-1-ylanilino)ethanimidoyl cyanide
CID 172976456
(1Z)-2-amino-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172978140
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide
CID 79938375
(1Z)-2-amino-N-[3-chloro-4-(3-methylpiperidin-1-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172976956
2-(4-piperidin-1-ylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79922742
(1Z)-2-amino-N-[4-(4,5-dichloroimidazol-1-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172980385
(1Z)-2-amino-N-(2-chloro-5-morpholin-4-ylanilino)-2-iminoethanimidoyl cyanide
CID 172980104
(1Z)-2-amino-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172931741
(1Z)-2-amino-2-imino-N-[4-(4-methoxyphenoxy)anilino]ethanimidoyl cyanide
CID 172932012
(1Z)-2-amino-N-(4-ethylsulfanylanilino)-2-iminoethanimidoyl cyanide
CID 172977634
2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-4-aminopyrimidine-5-carbonitrile
CID 167855839

Frequently Asked Questions

What is the IUPAC name of (1Z)-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-2-amino-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-2-amino-2-iminoethanimidoyl cyanide (CID 172978817) is (1Z)-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-2-amino-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-2-amino-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-2-amino-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc(N2CCN3CCCC3C2)cc1.
What is the InChIKey of (1Z)-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-2-amino-2-iminoethanimidoyl cyanide?
The InChIKey is ZFYHBQYYZIXRQD-RCCKNPSSSA-N. The full InChI is InChI=1S/C16H21N7/c17-10-15(16(18)19)21-20-12-3-5-13(6-4-12)23-9-8-22-7-1-2-14(22)11-23/h3-6,14,20H,1-2,7-9,11H2,(H3,18,19)/b21-15+.
What are the key properties of (1Z)-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-2-amino-2-iminoethanimidoyl cyanide?
(1Z)-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-2-amino-2-iminoethanimidoyl cyanide has a molecular weight of 311.39 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-2-amino-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172978817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).