N,N-dicyclohexyl-4-[[2-methylimino-3-[2-oxo-2-[(3-phenylphenyl)methylamino]ethyl]-1,4-dihydroquinazolin-6-yl]oxy]butanamide

C40H51N5O3 — CID 135707783

IUPACN,N-dicyclohexyl-4-[[2-methylimino-3-[2-oxo-2-[(3-phenylphenyl)methylamino]ethyl]-1,4-dihydroquinazolin-6-yl]oxy]butanamide
SMILESC/N=C1\Nc2ccc(OCCCC(=O)N(C3CCCCC3)C3CCCCC3)cc2CN1CC(=O)NCc1cccc(-c2ccccc2)c1
InChIInChI=1S/C40H51N5O3/c1-41-40-43-37-23-22-36(48-24-12-21-39(47)45(34-17-7-3-8-18-34)35-19-9-4-10-20-35)26-33(37)28-44(40)29-38(46)42-27-30-13-11-16-32(25-30)31-14-5-2-6-15-31/h2,5-6,11,13-16,22-23,25-26,34-35H,3-4,7-10,12,17-21,24,27-29H2,1H3,(H,41,43)(H,42,46)
InChIKeyYJLIPJIQWARXPS-UHFFFAOYSA-N
MW649.88 g/mol
LogP7.54
Rot. Bonds12

About N,N-dicyclohexyl-4-[[2-methylimino-3-[2-oxo-2-[(3-phenylphenyl)methylamino]ethyl]-1,4-dihydroquinazolin-6-yl]oxy]butanamide

N,N-dicyclohexyl-4-[[2-methylimino-3-[2-oxo-2-[(3-phenylphenyl)methylamino]ethyl]-1,4-dihydroquinazolin-6-yl]oxy]butanamide (PubChem CID 135707783) has the molecular formula C40H51N5O3 and a molecular weight of 649.88 g/mol. Its IUPAC name is N,N-dicyclohexyl-4-[[2-methylimino-3-[2-oxo-2-[(3-phenylphenyl)methylamino]ethyl]-1,4-dihydroquinazolin-6-yl]oxy]butanamide.

Molecular Properties

Compound NameN,N-dicyclohexyl-4-[[2-methylimino-3-[2-oxo-2-[(3-phenylphenyl)methylamino]ethyl]-1,4-dihydroquinazolin-6-yl]oxy]butanamide
PubChem CID135707783
Molecular FormulaC40H51N5O3
Molecular Weight649.88 g/mol
Exact Mass649.40
IUPAC NameN,N-dicyclohexyl-4-[[2-methylimino-3-[2-oxo-2-[(3-phenylphenyl)methylamino]ethyl]-1,4-dihydroquinazolin-6-yl]oxy]butanamide
SMILESC/N=C1\Nc2ccc(OCCCC(=O)N(C3CCCCC3)C3CCCCC3)cc2CN1CC(=O)NCc1cccc(-c2ccccc2)c1
InChIInChI=1S/C40H51N5O3/c1-41-40-43-37-23-22-36(48-24-12-21-39(47)45(34-17-7-3-8-18-34)35-19-9-4-10-20-35)26-33(37)28-44(40)29-38(46)42-27-30-13-11-16-32(25-30)31-14-5-2-6-15-31/h2,5-6,11,13-16,22-23,25-26,34-35H,3-4,7-10,12,17-21,24,27-29H2,1H3,(H,41,43)(H,42,46)
InChIKeyYJLIPJIQWARXPS-UHFFFAOYSA-N
XLogP7.54
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.88
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N,N-dicyclohexyl-4-[[2-methylimino-3-[2-oxo-2-[(3-phenylphenyl)methylamino]ethyl]-1,4-dihydroquinazolin-6-yl]oxy]butanamide with MolForge

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Related Compounds

4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-[(3-phenoxyphenyl)methyl]butanamide
CID 55688683
N-[(3-bromophenyl)methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
CID 55596350
4-[[2-amino-3-(2-anilino-2-oxoethyl)-1,4-dihydroquinazolin-3-ium-6-yl]oxy]-N-cyclohexyl-N-methylbutanamide bromide
CID 135887917
N-ethyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-phenylbutanamide
CID 15572886
4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide
CID 55972180
4-[[2-amino-3-[2-[cyclohexyl(cyclopentyl)amino]-2-oxoethyl]-4H-quinazolin-6-yl]oxy]-N-butyl-N-cyclohexylbutanamide
CID 54139960
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
CID 55971867
N-[2-(diethylamino)-3-phenylpropyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
CID 55932562
1-[2-[(3-butoxyphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxylic acid
CID 119907001
N-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-(2-phenoxyethyl)butanamide
CID 31905955
ethyl 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-1,4-dihydroquinazolin-3-ium-3-yl]acetate
CID 135887904
N-cycloheptyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-prop-2-enylpropanamide
CID 20563543

Frequently Asked Questions

What is the IUPAC name of N,N-dicyclohexyl-4-[[2-methylimino-3-[2-oxo-2-[(3-phenylphenyl)methylamino]ethyl]-1,4-dihydroquinazolin-6-yl]oxy]butanamide?
The IUPAC name of N,N-dicyclohexyl-4-[[2-methylimino-3-[2-oxo-2-[(3-phenylphenyl)methylamino]ethyl]-1,4-dihydroquinazolin-6-yl]oxy]butanamide (CID 135707783) is N,N-dicyclohexyl-4-[[2-methylimino-3-[2-oxo-2-[(3-phenylphenyl)methylamino]ethyl]-1,4-dihydroquinazolin-6-yl]oxy]butanamide.
What is the SMILES notation for N,N-dicyclohexyl-4-[[2-methylimino-3-[2-oxo-2-[(3-phenylphenyl)methylamino]ethyl]-1,4-dihydroquinazolin-6-yl]oxy]butanamide?
The canonical SMILES for N,N-dicyclohexyl-4-[[2-methylimino-3-[2-oxo-2-[(3-phenylphenyl)methylamino]ethyl]-1,4-dihydroquinazolin-6-yl]oxy]butanamide is C/N=C1\Nc2ccc(OCCCC(=O)N(C3CCCCC3)C3CCCCC3)cc2CN1CC(=O)NCc1cccc(-c2ccccc2)c1.
What is the InChIKey of N,N-dicyclohexyl-4-[[2-methylimino-3-[2-oxo-2-[(3-phenylphenyl)methylamino]ethyl]-1,4-dihydroquinazolin-6-yl]oxy]butanamide?
The InChIKey is YJLIPJIQWARXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N5O3/c1-41-40-43-37-23-22-36(48-24-12-21-39(47)45(34-17-7-3-8-18-34)35-19-9-4-10-20-35)26-33(37)28-44(40)29-38(46)42-27-30-13-11-16-32(25-30)31-14-5-2-6-15-31/h2,5-6,11,13-16,22-23,25-26,34-35H,3-4,7-10,12,17-21,24,27-29H2,1H3,(H,41,43)(H,42,46).
What are the key properties of N,N-dicyclohexyl-4-[[2-methylimino-3-[2-oxo-2-[(3-phenylphenyl)methylamino]ethyl]-1,4-dihydroquinazolin-6-yl]oxy]butanamide?
N,N-dicyclohexyl-4-[[2-methylimino-3-[2-oxo-2-[(3-phenylphenyl)methylamino]ethyl]-1,4-dihydroquinazolin-6-yl]oxy]butanamide has a molecular weight of 649.88 g/mol, XLogP of 7.54, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dicyclohexyl-4-[[2-methylimino-3-[2-oxo-2-[(3-phenylphenyl)methylamino]ethyl]-1,4-dihydroquinazolin-6-yl]oxy]butanamide is sourced from PubChem (CID 135707783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).