ethyl 5-[2-ethyl-5-[methoxymethoxymethyl-(2-methylquinazolin-4-yl)amino]phenyl]pentanoate

C27H35N3O4 — CID 134186608

IUPACethyl 5-[2-ethyl-5-[methoxymethoxymethyl-(2-methylquinazolin-4-yl)amino]phenyl]pentanoate
SMILESCCOC(=O)CCCCc1cc(N(COCOC)c2nc(C)nc3ccccc23)ccc1CC
InChIInChI=1S/C27H35N3O4/c1-5-21-15-16-23(17-22(21)11-7-10-14-26(31)34-6-2)30(18-33-19-32-4)27-24-12-8-9-13-25(24)28-20(3)29-27/h8-9,12-13,15-17H,5-7,10-11,14,18-19H2,1-4H3
InChIKeyVVAQJNOIJOYBTH-UHFFFAOYSA-N
MW465.59 g/mol
LogP5.49
Rot. Bonds13

About ethyl 5-[2-ethyl-5-[methoxymethoxymethyl-(2-methylquinazolin-4-yl)amino]phenyl]pentanoate

ethyl 5-[2-ethyl-5-[methoxymethoxymethyl-(2-methylquinazolin-4-yl)amino]phenyl]pentanoate (PubChem CID 134186608) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is ethyl 5-[2-ethyl-5-[methoxymethoxymethyl-(2-methylquinazolin-4-yl)amino]phenyl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[2-ethyl-5-[methoxymethoxymethyl-(2-methylquinazolin-4-yl)amino]phenyl]pentanoate
PubChem CID134186608
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Nameethyl 5-[2-ethyl-5-[methoxymethoxymethyl-(2-methylquinazolin-4-yl)amino]phenyl]pentanoate
SMILESCCOC(=O)CCCCc1cc(N(COCOC)c2nc(C)nc3ccccc23)ccc1CC
InChIInChI=1S/C27H35N3O4/c1-5-21-15-16-23(17-22(21)11-7-10-14-26(31)34-6-2)30(18-33-19-32-4)27-24-12-8-9-13-25(24)28-20(3)29-27/h8-9,12-13,15-17H,5-7,10-11,14,18-19H2,1-4H3
InChIKeyVVAQJNOIJOYBTH-UHFFFAOYSA-N
XLogP5.49
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-{3-[ethyl(Quinolin-2-Yl)amino]phenyl}propanoic Acid
CID 126842976
ethyl 3-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanoate
CID 135176684
Ethyl 4-[4-[3-amino-5-(trifluoromethyl)phenyl]-2,7-dimethylquinazolin-6-yl]cyclohex-3-ene-1-carboxylate
CID 156088029
ethyl 4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohex-3-ene-1-carboxylate
CID 156492258
ethyl 3-[2,7-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanoate
CID 156492384
ethyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carboxylate
CID 156492458
ethyl 4-[4-[[(1R)-1-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-7-ethyl-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carboxylate
CID 164094044
Ethyl 4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2,7-dimethylquinazolin-6-yl]cyclohex-3-ene-1-carboxylate
CID 166734923
Ethyl 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]quinazolin-6-yl]butanoate
CID 166735027
Ethyl 2-benzyl-3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propanoate
CID 56574373
(4-Aminoquinazolin-2-yl)methyl 2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 72060803
cis-(4-aminoquinazolin-2-yl)methyl (1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 95781227

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-ethyl-5-[methoxymethoxymethyl-(2-methylquinazolin-4-yl)amino]phenyl]pentanoate?
The IUPAC name of ethyl 5-[2-ethyl-5-[methoxymethoxymethyl-(2-methylquinazolin-4-yl)amino]phenyl]pentanoate (CID 134186608) is ethyl 5-[2-ethyl-5-[methoxymethoxymethyl-(2-methylquinazolin-4-yl)amino]phenyl]pentanoate.
What is the SMILES notation for ethyl 5-[2-ethyl-5-[methoxymethoxymethyl-(2-methylquinazolin-4-yl)amino]phenyl]pentanoate?
The canonical SMILES for ethyl 5-[2-ethyl-5-[methoxymethoxymethyl-(2-methylquinazolin-4-yl)amino]phenyl]pentanoate is CCOC(=O)CCCCc1cc(N(COCOC)c2nc(C)nc3ccccc23)ccc1CC.
What is the InChIKey of ethyl 5-[2-ethyl-5-[methoxymethoxymethyl-(2-methylquinazolin-4-yl)amino]phenyl]pentanoate?
The InChIKey is VVAQJNOIJOYBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-5-21-15-16-23(17-22(21)11-7-10-14-26(31)34-6-2)30(18-33-19-32-4)27-24-12-8-9-13-25(24)28-20(3)29-27/h8-9,12-13,15-17H,5-7,10-11,14,18-19H2,1-4H3.
What are the key properties of ethyl 5-[2-ethyl-5-[methoxymethoxymethyl-(2-methylquinazolin-4-yl)amino]phenyl]pentanoate?
ethyl 5-[2-ethyl-5-[methoxymethoxymethyl-(2-methylquinazolin-4-yl)amino]phenyl]pentanoate has a molecular weight of 465.59 g/mol, XLogP of 5.49, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-ethyl-5-[methoxymethoxymethyl-(2-methylquinazolin-4-yl)amino]phenyl]pentanoate is sourced from PubChem (CID 134186608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).