ethyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-1,4-dihydroquinazolin-3-ium-3-yl]acetate

C23H35N4O4+ — CID 135887904

IUPACethyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-1,4-dihydroquinazolin-3-ium-3-yl]acetate
SMILESCCOC(=O)C[N+]1=C(N)Nc2ccc(OCCCC(=O)N(C)C3CCCCC3)cc2C1
InChIInChI=1S/C23H34N4O4/c1-3-30-22(29)16-27-15-17-14-19(11-12-20(17)25-23(27)24)31-13-7-10-21(28)26(2)18-8-5-4-6-9-18/h11-12,14,18H,3-10,13,15-16H2,1-2H3,(H2,24,25)/p+1
InChIKeyMSGATJYNCMZCIQ-UHFFFAOYSA-O
MW431.56 g/mol
LogP2.45
Rot. Bonds9

About ethyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-1,4-dihydroquinazolin-3-ium-3-yl]acetate

ethyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-1,4-dihydroquinazolin-3-ium-3-yl]acetate (PubChem CID 135887904) has the molecular formula C23H35N4O4+ and a molecular weight of 431.56 g/mol. Its IUPAC name is ethyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-1,4-dihydroquinazolin-3-ium-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-1,4-dihydroquinazolin-3-ium-3-yl]acetate
PubChem CID135887904
Molecular FormulaC23H35N4O4+
Molecular Weight431.56 g/mol
Exact Mass431.27
IUPAC Nameethyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-1,4-dihydroquinazolin-3-ium-3-yl]acetate
SMILESCCOC(=O)C[N+]1=C(N)Nc2ccc(OCCCC(=O)N(C)C3CCCCC3)cc2C1
InChIInChI=1S/C23H34N4O4/c1-3-30-22(29)16-27-15-17-14-19(11-12-20(17)25-23(27)24)31-13-7-10-21(28)26(2)18-8-5-4-6-9-18/h11-12,14,18H,3-10,13,15-16H2,1-2H3,(H2,24,25)/p+1
InChIKeyMSGATJYNCMZCIQ-UHFFFAOYSA-O
XLogP2.45
TPSA96.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-1,4-dihydroquinazolin-3-ium-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

4-[[2-amino-3-(2-anilino-2-oxoethyl)-1,4-dihydroquinazolin-3-ium-6-yl]oxy]-N-cyclohexyl-N-methylbutanamide bromide
CID 135887917
N-cyclopentyl-N-methyl-4-[(2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]butanamide
CID 135626472
tert-butyl 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-2-(ethoxycarbonylamino)-4H-quinazolin-3-yl]acetate
CID 70061853
3-(4-aminophenoxy)-N-cyclohexyl-N-methylpropanamide
CID 61090557
2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]-3-methyl-3-phenylbutanoic acid
CID 70412679
4-[[2-amino-3-(1-morpholin-4-yl-2-oxoethyl)-4H-quinazolin-6-yl]oxy]-N-cyclohexyl-N-methylbutanamide
CID 88645451
3,3-dimethylbutan-2-yl 2-[2-acetamido-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate
CID 54442856
4-[[2-amino-3-[2-[cyclohexyl(cyclopentyl)amino]-2-oxoethyl]-4H-quinazolin-6-yl]oxy]-N-butyl-N-cyclohexylbutanamide
CID 54139960
tert-butyl 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-1-[[ethyl(methyl)carbamoyl]amino]-2,4-dihydroquinazolin-3-yl]acetate
CID 70054429
N-methyl-4-(3-methylphenoxy)-N-piperidin-4-ylbutanamide
CID 119442665
4-(4-chloro-3-methylphenoxy)-N-methyl-N-piperidin-4-ylbutanamide;hydrochloride
CID 119442076
N-cyclohexyl-N-methyl-4-[(2,2,5-trioxo-1,3-dihydro-[1,2,4]thiadiazolo[3,4-b]quinazolin-7-yl)oxy]butanamide
CID 135986072

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-1,4-dihydroquinazolin-3-ium-3-yl]acetate?
The IUPAC name of ethyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-1,4-dihydroquinazolin-3-ium-3-yl]acetate (CID 135887904) is ethyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-1,4-dihydroquinazolin-3-ium-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-1,4-dihydroquinazolin-3-ium-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-1,4-dihydroquinazolin-3-ium-3-yl]acetate is CCOC(=O)C[N+]1=C(N)Nc2ccc(OCCCC(=O)N(C)C3CCCCC3)cc2C1.
What is the InChIKey of ethyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-1,4-dihydroquinazolin-3-ium-3-yl]acetate?
The InChIKey is MSGATJYNCMZCIQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H34N4O4/c1-3-30-22(29)16-27-15-17-14-19(11-12-20(17)25-23(27)24)31-13-7-10-21(28)26(2)18-8-5-4-6-9-18/h11-12,14,18H,3-10,13,15-16H2,1-2H3,(H2,24,25)/p+1.
What are the key properties of ethyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-1,4-dihydroquinazolin-3-ium-3-yl]acetate?
ethyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-1,4-dihydroquinazolin-3-ium-3-yl]acetate has a molecular weight of 431.56 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-1,4-dihydroquinazolin-3-ium-3-yl]acetate is sourced from PubChem (CID 135887904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).