N'-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine

C24H28ClN7 — CID 72725671

IUPACN'-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine
SMILESCc1ccc(C(NCCNc2ccnc3cc(Cl)ccc23)c2nnnn2C(C)(C)C)cc1
InChIInChI=1S/C24H28ClN7/c1-16-5-7-17(8-6-16)22(23-29-30-31-32(23)24(2,3)4)28-14-13-27-20-11-12-26-21-15-18(25)9-10-19(20)21/h5-12,15,22,28H,13-14H2,1-4H3,(H,26,27)
InChIKeyOKFARBMRDHCVLP-UHFFFAOYSA-N
MW449.99 g/mol
LogP4.73
Rot. Bonds7

About N'-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine

N'-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine (PubChem CID 72725671) has the molecular formula C24H28ClN7 and a molecular weight of 449.99 g/mol. Its IUPAC name is N'-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine
PubChem CID72725671
Molecular FormulaC24H28ClN7
Molecular Weight449.99 g/mol
Exact Mass449.21
IUPAC NameN'-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine
SMILESCc1ccc(C(NCCNc2ccnc3cc(Cl)ccc23)c2nnnn2C(C)(C)C)cc1
InChIInChI=1S/C24H28ClN7/c1-16-5-7-17(8-6-16)22(23-29-30-31-32(23)24(2,3)4)28-14-13-27-20-11-12-26-21-15-18(25)9-10-19(20)21/h5-12,15,22,28H,13-14H2,1-4H3,(H,26,27)
InChIKeyOKFARBMRDHCVLP-UHFFFAOYSA-N
XLogP4.73
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.99
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine?
The IUPAC name of N'-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine (CID 72725671) is N'-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine?
The canonical SMILES for N'-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine is Cc1ccc(C(NCCNc2ccnc3cc(Cl)ccc23)c2nnnn2C(C)(C)C)cc1.
What is the InChIKey of N'-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine?
The InChIKey is OKFARBMRDHCVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN7/c1-16-5-7-17(8-6-16)22(23-29-30-31-32(23)24(2,3)4)28-14-13-27-20-11-12-26-21-15-18(25)9-10-19(20)21/h5-12,15,22,28H,13-14H2,1-4H3,(H,26,27).
What are the key properties of N'-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine?
N'-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine has a molecular weight of 449.99 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 72725671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).