butyl 2-[N-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]methyl]-2-methylanilino]acetate

C24H28ClN5O2 — CID 18698444

IUPACbutyl 2-[N-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]methyl]-2-methylanilino]acetate
SMILESCCCCOC(=O)CN(Cc1ccc2c(Cl)cnc(N=C(N)N)c2c1)c1ccccc1C
InChIInChI=1S/C24H28ClN5O2/c1-3-4-11-32-22(31)15-30(21-8-6-5-7-16(21)2)14-17-9-10-18-19(12-17)23(29-24(26)27)28-13-20(18)25/h5-10,12-13H,3-4,11,14-15H2,1-2H3,(H4,26,27,28,29)
InChIKeyHPEPHDCXNIWOTF-UHFFFAOYSA-N
MW453.97 g/mol
LogP4.45
Rot. Bonds9

About butyl 2-[N-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]methyl]-2-methylanilino]acetate

butyl 2-[N-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]methyl]-2-methylanilino]acetate (PubChem CID 18698444) has the molecular formula C24H28ClN5O2 and a molecular weight of 453.97 g/mol. Its IUPAC name is butyl 2-[N-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]methyl]-2-methylanilino]acetate.

Molecular Properties

Compound Namebutyl 2-[N-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]methyl]-2-methylanilino]acetate
PubChem CID18698444
Molecular FormulaC24H28ClN5O2
Molecular Weight453.97 g/mol
Exact Mass453.19
IUPAC Namebutyl 2-[N-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]methyl]-2-methylanilino]acetate
SMILESCCCCOC(=O)CN(Cc1ccc2c(Cl)cnc(N=C(N)N)c2c1)c1ccccc1C
InChIInChI=1S/C24H28ClN5O2/c1-3-4-11-32-22(31)15-30(21-8-6-5-7-16(21)2)14-17-9-10-18-19(12-17)23(29-24(26)27)28-13-20(18)25/h5-10,12-13H,3-4,11,14-15H2,1-2H3,(H4,26,27,28,29)
InChIKeyHPEPHDCXNIWOTF-UHFFFAOYSA-N
XLogP4.45
TPSA106.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 butyl 2-[N-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]methyl]-2-methylanilino]acetate?
The IUPAC name of butyl 2-[N-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]methyl]-2-methylanilino]acetate (CID 18698444) is butyl 2-[N-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]methyl]-2-methylanilino]acetate.
What is the SMILES notation for butyl 2-[N-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]methyl]-2-methylanilino]acetate?
The canonical SMILES for butyl 2-[N-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]methyl]-2-methylanilino]acetate is CCCCOC(=O)CN(Cc1ccc2c(Cl)cnc(N=C(N)N)c2c1)c1ccccc1C.
What is the InChIKey of butyl 2-[N-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]methyl]-2-methylanilino]acetate?
The InChIKey is HPEPHDCXNIWOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O2/c1-3-4-11-32-22(31)15-30(21-8-6-5-7-16(21)2)14-17-9-10-18-19(12-17)23(29-24(26)27)28-13-20(18)25/h5-10,12-13H,3-4,11,14-15H2,1-2H3,(H4,26,27,28,29).
What are the key properties of butyl 2-[N-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]methyl]-2-methylanilino]acetate?
butyl 2-[N-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]methyl]-2-methylanilino]acetate has a molecular weight of 453.97 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[N-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]methyl]-2-methylanilino]acetate is sourced from PubChem (CID 18698444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).