N-(1-aminoisoquinolin-6-yl)-N'-(4-chlorophenyl)-N'-(2-hydroxyethyl)butanediamide

C21H21ClN4O3 — CID 91264124

IUPACN-(1-aminoisoquinolin-6-yl)-N'-(4-chlorophenyl)-N'-(2-hydroxyethyl)butanediamide
SMILESNc1nccc2cc(NC(=O)CCC(=O)N(CCO)c3ccc(Cl)cc3)ccc12
InChIInChI=1S/C21H21ClN4O3/c22-15-1-4-17(5-2-15)26(11-12-27)20(29)8-7-19(28)25-16-3-6-18-14(13-16)9-10-24-21(18)23/h1-6,9-10,13,27H,7-8,11-12H2,(H2,23,24)(H,25,28)
InChIKeyVHULDQHJXOQJSY-UHFFFAOYSA-N
MW412.88 g/mol
LogP3.21
Rot. Bonds7

About N-(1-aminoisoquinolin-6-yl)-N'-(4-chlorophenyl)-N'-(2-hydroxyethyl)butanediamide

N-(1-aminoisoquinolin-6-yl)-N'-(4-chlorophenyl)-N'-(2-hydroxyethyl)butanediamide (PubChem CID 91264124) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is N-(1-aminoisoquinolin-6-yl)-N'-(4-chlorophenyl)-N'-(2-hydroxyethyl)butanediamide.

Molecular Properties

Compound NameN-(1-aminoisoquinolin-6-yl)-N'-(4-chlorophenyl)-N'-(2-hydroxyethyl)butanediamide
PubChem CID91264124
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC NameN-(1-aminoisoquinolin-6-yl)-N'-(4-chlorophenyl)-N'-(2-hydroxyethyl)butanediamide
SMILESNc1nccc2cc(NC(=O)CCC(=O)N(CCO)c3ccc(Cl)cc3)ccc12
InChIInChI=1S/C21H21ClN4O3/c22-15-1-4-17(5-2-15)26(11-12-27)20(29)8-7-19(28)25-16-3-6-18-14(13-16)9-10-24-21(18)23/h1-6,9-10,13,27H,7-8,11-12H2,(H2,23,24)(H,25,28)
InChIKeyVHULDQHJXOQJSY-UHFFFAOYSA-N
XLogP3.21
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-aminoisoquinolin-6-yl)-N'-(4-chlorophenyl)-N'-(2-hydroxyethyl)butanediamide?
The IUPAC name of N-(1-aminoisoquinolin-6-yl)-N'-(4-chlorophenyl)-N'-(2-hydroxyethyl)butanediamide (CID 91264124) is N-(1-aminoisoquinolin-6-yl)-N'-(4-chlorophenyl)-N'-(2-hydroxyethyl)butanediamide.
What is the SMILES notation for N-(1-aminoisoquinolin-6-yl)-N'-(4-chlorophenyl)-N'-(2-hydroxyethyl)butanediamide?
The canonical SMILES for N-(1-aminoisoquinolin-6-yl)-N'-(4-chlorophenyl)-N'-(2-hydroxyethyl)butanediamide is Nc1nccc2cc(NC(=O)CCC(=O)N(CCO)c3ccc(Cl)cc3)ccc12.
What is the InChIKey of N-(1-aminoisoquinolin-6-yl)-N'-(4-chlorophenyl)-N'-(2-hydroxyethyl)butanediamide?
The InChIKey is VHULDQHJXOQJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c22-15-1-4-17(5-2-15)26(11-12-27)20(29)8-7-19(28)25-16-3-6-18-14(13-16)9-10-24-21(18)23/h1-6,9-10,13,27H,7-8,11-12H2,(H2,23,24)(H,25,28).
What are the key properties of N-(1-aminoisoquinolin-6-yl)-N'-(4-chlorophenyl)-N'-(2-hydroxyethyl)butanediamide?
N-(1-aminoisoquinolin-6-yl)-N'-(4-chlorophenyl)-N'-(2-hydroxyethyl)butanediamide has a molecular weight of 412.88 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminoisoquinolin-6-yl)-N'-(4-chlorophenyl)-N'-(2-hydroxyethyl)butanediamide is sourced from PubChem (CID 91264124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).