N-[3-(5-ethoxyhex-5-enyl)-4-ethylphenyl]-2-methyl-N-propylquinazolin-4-amine

C28H37N3O — CID 134186594

IUPACN-[3-(5-ethoxyhex-5-enyl)-4-ethylphenyl]-2-methyl-N-propylquinazolin-4-amine
SMILESC=C(CCCCc1cc(N(CCC)c2nc(C)nc3ccccc23)ccc1CC)OCC
InChIInChI=1S/C28H37N3O/c1-6-19-31(28-26-15-11-12-16-27(26)29-22(5)30-28)25-18-17-23(7-2)24(20-25)14-10-9-13-21(4)32-8-3/h11-12,15-18,20H,4,6-10,13-14,19H2,1-3,5H3
InChIKeyXCVBZDHMQGGOKS-UHFFFAOYSA-N
MW431.62 g/mol
LogP7.31
Rot. Bonds12

About N-[3-(5-ethoxyhex-5-enyl)-4-ethylphenyl]-2-methyl-N-propylquinazolin-4-amine

N-[3-(5-ethoxyhex-5-enyl)-4-ethylphenyl]-2-methyl-N-propylquinazolin-4-amine (PubChem CID 134186594) has the molecular formula C28H37N3O and a molecular weight of 431.62 g/mol. Its IUPAC name is N-[3-(5-ethoxyhex-5-enyl)-4-ethylphenyl]-2-methyl-N-propylquinazolin-4-amine.

Molecular Properties

Compound NameN-[3-(5-ethoxyhex-5-enyl)-4-ethylphenyl]-2-methyl-N-propylquinazolin-4-amine
PubChem CID134186594
Molecular FormulaC28H37N3O
Molecular Weight431.62 g/mol
Exact Mass431.29
IUPAC NameN-[3-(5-ethoxyhex-5-enyl)-4-ethylphenyl]-2-methyl-N-propylquinazolin-4-amine
SMILESC=C(CCCCc1cc(N(CCC)c2nc(C)nc3ccccc23)ccc1CC)OCC
InChIInChI=1S/C28H37N3O/c1-6-19-31(28-26-15-11-12-16-27(26)29-22(5)30-28)25-18-17-23(7-2)24(20-25)14-10-9-13-21(4)32-8-3/h11-12,15-18,20H,4,6-10,13-14,19H2,1-3,5H3
InChIKeyXCVBZDHMQGGOKS-UHFFFAOYSA-N
XLogP7.31
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.62
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-ethyl-3-[5-(methylamino)hex-5-enyl]phenyl]-2-methyl-N-pentylquinazolin-4-amine
CID 134186481
ethyl 5-[2-ethyl-5-[methoxymethoxymethyl-(2-methylquinazolin-4-yl)amino]phenyl]pentanoate
CID 134186608
5-[2-ethyl-5-[ethyl-(2-methylquinazolin-4-yl)amino]phenyl]-N-hydroxypentanamide
CID 134186574
N-hydroxy-5-[3-[methyl-(2-methylquinazolin-4-yl)amino]phenyl]pentanamide
CID 134186540
ethyl 2-[3-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]pentanoate
CID 153310887
N-methyl-N-[4-[methyl-(2-methylquinazolin-4-yl)amino]phenyl]acetamide
CID 11638343
2-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]pentanamide
CID 164613666
ethyl 2-methyl-4-pentylquinoline-3-carboxylate
CID 45141729
methyl 4-pentylquinoline-2-carboxylate
CID 174963802
N-(3-hexoxyphenyl)-N,2-dimethylquinazolin-4-amine
CID 134186542
4-hexyl-2-methylquinoline
CID 12861362
ethyl 5-(2-fluoro-4-phenylphenyl)pentanoate
CID 160730558

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-ethoxyhex-5-enyl)-4-ethylphenyl]-2-methyl-N-propylquinazolin-4-amine?
The IUPAC name of N-[3-(5-ethoxyhex-5-enyl)-4-ethylphenyl]-2-methyl-N-propylquinazolin-4-amine (CID 134186594) is N-[3-(5-ethoxyhex-5-enyl)-4-ethylphenyl]-2-methyl-N-propylquinazolin-4-amine.
What is the SMILES notation for N-[3-(5-ethoxyhex-5-enyl)-4-ethylphenyl]-2-methyl-N-propylquinazolin-4-amine?
The canonical SMILES for N-[3-(5-ethoxyhex-5-enyl)-4-ethylphenyl]-2-methyl-N-propylquinazolin-4-amine is C=C(CCCCc1cc(N(CCC)c2nc(C)nc3ccccc23)ccc1CC)OCC.
What is the InChIKey of N-[3-(5-ethoxyhex-5-enyl)-4-ethylphenyl]-2-methyl-N-propylquinazolin-4-amine?
The InChIKey is XCVBZDHMQGGOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O/c1-6-19-31(28-26-15-11-12-16-27(26)29-22(5)30-28)25-18-17-23(7-2)24(20-25)14-10-9-13-21(4)32-8-3/h11-12,15-18,20H,4,6-10,13-14,19H2,1-3,5H3.
What are the key properties of N-[3-(5-ethoxyhex-5-enyl)-4-ethylphenyl]-2-methyl-N-propylquinazolin-4-amine?
N-[3-(5-ethoxyhex-5-enyl)-4-ethylphenyl]-2-methyl-N-propylquinazolin-4-amine has a molecular weight of 431.62 g/mol, XLogP of 7.31, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-ethoxyhex-5-enyl)-4-ethylphenyl]-2-methyl-N-propylquinazolin-4-amine is sourced from PubChem (CID 134186594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).