4-[[2-amino-7-[(Z)-1-amino-3-iminoprop-1-enyl]quinolin-4-yl]amino]butanenitrile

C16H18N6 — CID 142517023

IUPAC4-[[2-amino-7-[(Z)-1-amino-3-iminoprop-1-enyl]quinolin-4-yl]amino]butanenitrile
SMILES[H]/N=C/C=C(\N)c1ccc2c(NCCCC#N)cc(N)nc2c1
InChIInChI=1S/C16H18N6/c17-6-1-2-8-21-14-10-16(20)22-15-9-11(3-4-12(14)15)13(19)5-7-18/h3-5,7,9-10,18H,1-2,8,19H2,(H3,20,21,22)/b13-5-,18-7+
InChIKeyKERUGTCZRVHPDT-CEFZUWFISA-N
MW294.36 g/mol
LogP2.48
Rot. Bonds6

About 4-[[2-amino-7-[(Z)-1-amino-3-iminoprop-1-enyl]quinolin-4-yl]amino]butanenitrile

4-[[2-amino-7-[(Z)-1-amino-3-iminoprop-1-enyl]quinolin-4-yl]amino]butanenitrile (PubChem CID 142517023) has the molecular formula C16H18N6 and a molecular weight of 294.36 g/mol. Its IUPAC name is 4-[[2-amino-7-[(Z)-1-amino-3-iminoprop-1-enyl]quinolin-4-yl]amino]butanenitrile.

Molecular Properties

Compound Name4-[[2-amino-7-[(Z)-1-amino-3-iminoprop-1-enyl]quinolin-4-yl]amino]butanenitrile
PubChem CID142517023
Molecular FormulaC16H18N6
Molecular Weight294.36 g/mol
Exact Mass294.16
IUPAC Name4-[[2-amino-7-[(Z)-1-amino-3-iminoprop-1-enyl]quinolin-4-yl]amino]butanenitrile
SMILES[H]/N=C/C=C(\N)c1ccc2c(NCCCC#N)cc(N)nc2c1
InChIInChI=1S/C16H18N6/c17-6-1-2-8-21-14-10-16(20)22-15-9-11(3-4-12(14)15)13(19)5-7-18/h3-5,7,9-10,18H,1-2,8,19H2,(H3,20,21,22)/b13-5-,18-7+
InChIKeyKERUGTCZRVHPDT-CEFZUWFISA-N
XLogP2.48
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-7-[(Z)-1-amino-3-iminoprop-1-enyl]quinolin-4-yl]amino]butanenitrile?
The IUPAC name of 4-[[2-amino-7-[(Z)-1-amino-3-iminoprop-1-enyl]quinolin-4-yl]amino]butanenitrile (CID 142517023) is 4-[[2-amino-7-[(Z)-1-amino-3-iminoprop-1-enyl]quinolin-4-yl]amino]butanenitrile.
What is the SMILES notation for 4-[[2-amino-7-[(Z)-1-amino-3-iminoprop-1-enyl]quinolin-4-yl]amino]butanenitrile?
The canonical SMILES for 4-[[2-amino-7-[(Z)-1-amino-3-iminoprop-1-enyl]quinolin-4-yl]amino]butanenitrile is [H]/N=C/C=C(\N)c1ccc2c(NCCCC#N)cc(N)nc2c1.
What is the InChIKey of 4-[[2-amino-7-[(Z)-1-amino-3-iminoprop-1-enyl]quinolin-4-yl]amino]butanenitrile?
The InChIKey is KERUGTCZRVHPDT-CEFZUWFISA-N. The full InChI is InChI=1S/C16H18N6/c17-6-1-2-8-21-14-10-16(20)22-15-9-11(3-4-12(14)15)13(19)5-7-18/h3-5,7,9-10,18H,1-2,8,19H2,(H3,20,21,22)/b13-5-,18-7+.
What are the key properties of 4-[[2-amino-7-[(Z)-1-amino-3-iminoprop-1-enyl]quinolin-4-yl]amino]butanenitrile?
4-[[2-amino-7-[(Z)-1-amino-3-iminoprop-1-enyl]quinolin-4-yl]amino]butanenitrile has a molecular weight of 294.36 g/mol, XLogP of 2.48, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-7-[(Z)-1-amino-3-iminoprop-1-enyl]quinolin-4-yl]amino]butanenitrile is sourced from PubChem (CID 142517023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).