4-[[2-amino-3-(2-anilino-2-oxoethyl)-1,4-dihydroquinazolin-3-ium-6-yl]oxy]-N-cyclohexyl-N-methylbutanamide bromide

C27H36BrN5O3 — CID 135887917

IUPAC4-[[2-amino-3-(2-anilino-2-oxoethyl)-1,4-dihydroquinazolin-3-ium-6-yl]oxy]-N-cyclohexyl-N-methylbutanamide bromide
SMILESCN(C(=O)CCCOc1ccc2c(c1)C[N+](CC(=O)Nc1ccccc1)=C(N)N2)C1CCCCC1.[Br-]
InChIInChI=1S/C27H35N5O3.BrH/c1-31(22-11-6-3-7-12-22)26(34)13-8-16-35-23-14-15-24-20(17-23)18-32(27(28)30-24)19-25(33)29-21-9-4-2-5-10-21;/h2,4-5,9-10,14-15,17,22H,3,6-8,11-13,16,18-19H2,1H3,(H3,28,29,30,33);1H
InChIKeyHDRPBAQDBNELPT-UHFFFAOYSA-N
MW558.52 g/mol
LogP0.53
Rot. Bonds9

About 4-[[2-amino-3-(2-anilino-2-oxoethyl)-1,4-dihydroquinazolin-3-ium-6-yl]oxy]-N-cyclohexyl-N-methylbutanamide bromide

4-[[2-amino-3-(2-anilino-2-oxoethyl)-1,4-dihydroquinazolin-3-ium-6-yl]oxy]-N-cyclohexyl-N-methylbutanamide bromide (PubChem CID 135887917) has the molecular formula C27H36BrN5O3 and a molecular weight of 558.52 g/mol. Its IUPAC name is 4-[[2-amino-3-(2-anilino-2-oxoethyl)-1,4-dihydroquinazolin-3-ium-6-yl]oxy]-N-cyclohexyl-N-methylbutanamide bromide.

Molecular Properties

Compound Name4-[[2-amino-3-(2-anilino-2-oxoethyl)-1,4-dihydroquinazolin-3-ium-6-yl]oxy]-N-cyclohexyl-N-methylbutanamide bromide
PubChem CID135887917
Molecular FormulaC27H36BrN5O3
Molecular Weight558.52 g/mol
Exact Mass557.20
IUPAC Name4-[[2-amino-3-(2-anilino-2-oxoethyl)-1,4-dihydroquinazolin-3-ium-6-yl]oxy]-N-cyclohexyl-N-methylbutanamide bromide
SMILESCN(C(=O)CCCOc1ccc2c(c1)C[N+](CC(=O)Nc1ccccc1)=C(N)N2)C1CCCCC1.[Br-]
InChIInChI=1S/C27H35N5O3.BrH/c1-31(22-11-6-3-7-12-22)26(34)13-8-16-35-23-14-15-24-20(17-23)18-32(27(28)30-24)19-25(33)29-21-9-4-2-5-10-21;/h2,4-5,9-10,14-15,17,22H,3,6-8,11-13,16,18-19H2,1H3,(H3,28,29,30,33);1H
InChIKeyHDRPBAQDBNELPT-UHFFFAOYSA-N
XLogP0.53
TPSA99.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.52
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[2-amino-3-(2-anilino-2-oxoethyl)-1,4-dihydroquinazolin-3-ium-6-yl]oxy]-N-cyclohexyl-N-methylbutanamide bromide with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-1,4-dihydroquinazolin-3-ium-3-yl]acetate
CID 135887904
2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]-3-methyl-3-phenylbutanoic acid
CID 70412679
3-(4-aminophenoxy)-N-cyclohexyl-N-methylpropanamide
CID 61090557
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
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfonyl-N-phenylacetamide
CID 39076157
3,3-dimethylbutan-2-yl 2-[2-acetamido-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate
CID 54442856
(2-anilino-2-oxoethyl) 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739318
N-(3-butoxyphenyl)-2-[cyclohexyl(methyl)amino]acetamide
CID 54818028
4-[[2-amino-3-(1-morpholin-4-yl-2-oxoethyl)-4H-quinazolin-6-yl]oxy]-N-cyclohexyl-N-methylbutanamide
CID 88645451
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
N,N-dicyclohexyl-4-[[2-methylimino-3-[2-oxo-2-[(3-phenylphenyl)methylamino]ethyl]-1,4-dihydroquinazolin-6-yl]oxy]butanamide
CID 135707783

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-3-(2-anilino-2-oxoethyl)-1,4-dihydroquinazolin-3-ium-6-yl]oxy]-N-cyclohexyl-N-methylbutanamide bromide?
The IUPAC name of 4-[[2-amino-3-(2-anilino-2-oxoethyl)-1,4-dihydroquinazolin-3-ium-6-yl]oxy]-N-cyclohexyl-N-methylbutanamide bromide (CID 135887917) is 4-[[2-amino-3-(2-anilino-2-oxoethyl)-1,4-dihydroquinazolin-3-ium-6-yl]oxy]-N-cyclohexyl-N-methylbutanamide bromide.
What is the SMILES notation for 4-[[2-amino-3-(2-anilino-2-oxoethyl)-1,4-dihydroquinazolin-3-ium-6-yl]oxy]-N-cyclohexyl-N-methylbutanamide bromide?
The canonical SMILES for 4-[[2-amino-3-(2-anilino-2-oxoethyl)-1,4-dihydroquinazolin-3-ium-6-yl]oxy]-N-cyclohexyl-N-methylbutanamide bromide is CN(C(=O)CCCOc1ccc2c(c1)C[N+](CC(=O)Nc1ccccc1)=C(N)N2)C1CCCCC1.[Br-].
What is the InChIKey of 4-[[2-amino-3-(2-anilino-2-oxoethyl)-1,4-dihydroquinazolin-3-ium-6-yl]oxy]-N-cyclohexyl-N-methylbutanamide bromide?
The InChIKey is HDRPBAQDBNELPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3.BrH/c1-31(22-11-6-3-7-12-22)26(34)13-8-16-35-23-14-15-24-20(17-23)18-32(27(28)30-24)19-25(33)29-21-9-4-2-5-10-21;/h2,4-5,9-10,14-15,17,22H,3,6-8,11-13,16,18-19H2,1H3,(H3,28,29,30,33);1H.
What are the key properties of 4-[[2-amino-3-(2-anilino-2-oxoethyl)-1,4-dihydroquinazolin-3-ium-6-yl]oxy]-N-cyclohexyl-N-methylbutanamide bromide?
4-[[2-amino-3-(2-anilino-2-oxoethyl)-1,4-dihydroquinazolin-3-ium-6-yl]oxy]-N-cyclohexyl-N-methylbutanamide bromide has a molecular weight of 558.52 g/mol, XLogP of 0.53, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-3-(2-anilino-2-oxoethyl)-1,4-dihydroquinazolin-3-ium-6-yl]oxy]-N-cyclohexyl-N-methylbutanamide bromide is sourced from PubChem (CID 135887917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).