N'-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]-3-iminopropanimidamide

C19H18ClN5 — CID 123513143

IUPACN'-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]-3-iminopropanimidamide
SMILES[H]/N=C/C/C(N)=N/Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1
InChIInChI=1S/C19H18ClN5/c20-14-3-6-16-17(8-10-23-18(16)11-14)25-15-4-1-13(2-5-15)12-24-19(22)7-9-21/h1-6,8-11,21H,7,12H2,(H2,22,24)(H,23,25)/b21-9+
InChIKeyCBBKXYHSTDQENN-ZVBGSRNCSA-N
MW351.84 g/mol
LogP4.53
Rot. Bonds6

About N'-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]-3-iminopropanimidamide

N'-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]-3-iminopropanimidamide (PubChem CID 123513143) has the molecular formula C19H18ClN5 and a molecular weight of 351.84 g/mol. Its IUPAC name is N'-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]-3-iminopropanimidamide.

Molecular Properties

Compound NameN'-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]-3-iminopropanimidamide
PubChem CID123513143
Molecular FormulaC19H18ClN5
Molecular Weight351.84 g/mol
Exact Mass351.13
IUPAC NameN'-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]-3-iminopropanimidamide
SMILES[H]/N=C/C/C(N)=N/Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1
InChIInChI=1S/C19H18ClN5/c20-14-3-6-16-17(8-10-23-18(16)11-14)25-15-4-1-13(2-5-15)12-24-19(22)7-9-21/h1-6,8-11,21H,7,12H2,(H2,22,24)(H,23,25)/b21-9+
InChIKeyCBBKXYHSTDQENN-ZVBGSRNCSA-N
XLogP4.53
TPSA87.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.84
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]-3-iminopropanimidamide?
The IUPAC name of N'-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]-3-iminopropanimidamide (CID 123513143) is N'-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]-3-iminopropanimidamide.
What is the SMILES notation for N'-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]-3-iminopropanimidamide?
The canonical SMILES for N'-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]-3-iminopropanimidamide is [H]/N=C/C/C(N)=N/Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1.
What is the InChIKey of N'-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]-3-iminopropanimidamide?
The InChIKey is CBBKXYHSTDQENN-ZVBGSRNCSA-N. The full InChI is InChI=1S/C19H18ClN5/c20-14-3-6-16-17(8-10-23-18(16)11-14)25-15-4-1-13(2-5-15)12-24-19(22)7-9-21/h1-6,8-11,21H,7,12H2,(H2,22,24)(H,23,25)/b21-9+.
What are the key properties of N'-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]-3-iminopropanimidamide?
N'-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]-3-iminopropanimidamide has a molecular weight of 351.84 g/mol, XLogP of 4.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]-3-iminopropanimidamide is sourced from PubChem (CID 123513143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).