(1Z)-2-amino-N-[3-chloro-4-(3-methylpiperidin-1-yl)anilino]-2-iminoethanimidoyl cyanide

C15H19ClN6 — CID 172976956

IUPAC(1Z)-2-amino-N-[3-chloro-4-(3-methylpiperidin-1-yl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(N2CCCC(C)C2)c(Cl)c1
InChIInChI=1S/C15H19ClN6/c1-10-3-2-6-22(9-10)14-5-4-11(7-12(14)16)20-21-13(8-17)15(18)19/h4-5,7,10,20H,2-3,6,9H2,1H3,(H3,18,19)/b21-13+
InChIKeyPUQVRBPZGSPMQY-FYJGNVAPSA-N
MW318.81 g/mol
LogP2.80
Rot. Bonds4

About (1Z)-2-amino-N-[3-chloro-4-(3-methylpiperidin-1-yl)anilino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[3-chloro-4-(3-methylpiperidin-1-yl)anilino]-2-iminoethanimidoyl cyanide (PubChem CID 172976956) has the molecular formula C15H19ClN6 and a molecular weight of 318.81 g/mol. Its IUPAC name is (1Z)-2-amino-N-[3-chloro-4-(3-methylpiperidin-1-yl)anilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[3-chloro-4-(3-methylpiperidin-1-yl)anilino]-2-iminoethanimidoyl cyanide
PubChem CID172976956
Molecular FormulaC15H19ClN6
Molecular Weight318.81 g/mol
Exact Mass318.14
IUPAC Name(1Z)-2-amino-N-[3-chloro-4-(3-methylpiperidin-1-yl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(N2CCCC(C)C2)c(Cl)c1
InChIInChI=1S/C15H19ClN6/c1-10-3-2-6-22(9-10)14-5-4-11(7-12(14)16)20-21-13(8-17)15(18)19/h4-5,7,10,20H,2-3,6,9H2,1H3,(H3,18,19)/b21-13+
InChIKeyPUQVRBPZGSPMQY-FYJGNVAPSA-N
XLogP2.80
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931907
(1Z)-2-amino-N-(3-chloro-4-cyanoanilino)-2-iminoethanimidoyl cyanide
CID 172980323
(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
(1Z)-N-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-2-amino-2-iminoethanimidoyl cyanide
CID 172977909
3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 172932112
(1Z)-2-amino-N-[3-chloro-4-(diethylamino)anilino]-2-iminoethanimidoyl cyanide
CID 172976932
(1Z)-2-amino-2-imino-N-[2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)anilino]ethanimidoyl cyanide
CID 172977754
(1Z)-2-amino-N-[4-(4-carbamoylpiperidin-1-yl)-3-nitroanilino]-2-iminoethanimidoyl cyanide
CID 172977428
(1Z)-2-amino-N-[(2-hydroxy-2,3-dihydro-1H-inden-5-yl)amino]-2-iminoethanimidoyl cyanide
CID 172979749
(1Z)-2-amino-2-imino-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)anilino]ethanimidoyl cyanide
CID 172977627
(1Z)-2-amino-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172978140
(1Z)-2-amino-2-imino-N-(4-piperazin-1-ylanilino)ethanimidoyl cyanide
CID 172976456

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[3-chloro-4-(3-methylpiperidin-1-yl)anilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[3-chloro-4-(3-methylpiperidin-1-yl)anilino]-2-iminoethanimidoyl cyanide (CID 172976956) is (1Z)-2-amino-N-[3-chloro-4-(3-methylpiperidin-1-yl)anilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[3-chloro-4-(3-methylpiperidin-1-yl)anilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[3-chloro-4-(3-methylpiperidin-1-yl)anilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc(N2CCCC(C)C2)c(Cl)c1.
What is the InChIKey of (1Z)-2-amino-N-[3-chloro-4-(3-methylpiperidin-1-yl)anilino]-2-iminoethanimidoyl cyanide?
The InChIKey is PUQVRBPZGSPMQY-FYJGNVAPSA-N. The full InChI is InChI=1S/C15H19ClN6/c1-10-3-2-6-22(9-10)14-5-4-11(7-12(14)16)20-21-13(8-17)15(18)19/h4-5,7,10,20H,2-3,6,9H2,1H3,(H3,18,19)/b21-13+.
What are the key properties of (1Z)-2-amino-N-[3-chloro-4-(3-methylpiperidin-1-yl)anilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[3-chloro-4-(3-methylpiperidin-1-yl)anilino]-2-iminoethanimidoyl cyanide has a molecular weight of 318.81 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[3-chloro-4-(3-methylpiperidin-1-yl)anilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172976956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).