N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4,8-diethoxyquinoline-2-carboxamide

C33H37F2N3O4 — CID 21086845

IUPACN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4,8-diethoxyquinoline-2-carboxamide
SMILESCCOc1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CNCc2cccc(CC)c2)nc2c(OCC)cccc12
InChIInChI=1S/C33H37F2N3O4/c1-4-21-9-7-10-22(13-21)19-36-20-29(39)27(16-23-14-24(34)17-25(35)15-23)38-33(40)28-18-31(42-6-3)26-11-8-12-30(41-5-2)32(26)37-28/h7-15,17-18,27,29,36,39H,4-6,16,19-20H2,1-3H3,(H,38,40)
InChIKeyPEIHQQLQNYVWJA-UHFFFAOYSA-N
MW577.67 g/mol
LogP5.36
Rot. Bonds14

About N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4,8-diethoxyquinoline-2-carboxamide

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4,8-diethoxyquinoline-2-carboxamide (PubChem CID 21086845) has the molecular formula C33H37F2N3O4 and a molecular weight of 577.67 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4,8-diethoxyquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4,8-diethoxyquinoline-2-carboxamide
PubChem CID21086845
Molecular FormulaC33H37F2N3O4
Molecular Weight577.67 g/mol
Exact Mass577.28
IUPAC NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4,8-diethoxyquinoline-2-carboxamide
SMILESCCOc1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CNCc2cccc(CC)c2)nc2c(OCC)cccc12
InChIInChI=1S/C33H37F2N3O4/c1-4-21-9-7-10-22(13-21)19-36-20-29(39)27(16-23-14-24(34)17-25(35)15-23)38-33(40)28-18-31(42-6-3)26-11-8-12-30(41-5-2)32(26)37-28/h7-15,17-18,27,29,36,39H,4-6,16,19-20H2,1-3H3,(H,38,40)
InChIKeyPEIHQQLQNYVWJA-UHFFFAOYSA-N
XLogP5.36
TPSA92.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.67
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-{(E)-2-[({[2,4-Dimethyl-3-(2-methyl-quinolin-8-yloxymethyl)-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N-methyl-benzamide; hydrochloride
CID 10745254
N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methyl-4-phenylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide;hydrochloride
CID 45259996
N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide;hydrochloride
CID 45260041
N-[(2S)-1-[[(2S,3R)-4-[[(8S,11S)-8-[(2R)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 56678364
(2S)-N-[(1S,2S)-1-benzyl-3-[2-(tert-butylcarbamoyl)phenoxy]-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide
CID 460978
N-[2-(2,6-dimethylphenoxy)ethyl]-2-quinolinecarboxamide
CID 2174479
4-((E)-2-{[2'',4''-Dimethyl-3''-(2-methyl-quinolin-8-yloxymethyl)-biphenyl-2-ylmethyl]-carbamoyl}-vinyl)-N-methyl-benzamide
CID 9894265
4-[(E)-3-[3-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 10626599
N-Methyl-4-{(E)-2-[({methyl-[2-methyl-3-(2-methyl-quinolin-8-yloxymethyl)-phenyl]-carbamoyl}-methyl)-carbamoyl]-vinyl}-benzamide
CID 10744917
(E)-N-({[2,4-Dimethyl-3-(2-methyl-quinolin-8-yloxymethyl)-phenyl]-methyl-carbamoyl}-methyl)-3-(4-trifluoromethyl-phenyl)-acrylamide
CID 22008892
N-(4-ethoxyphenyl)-8-methoxy-2-(piperidine-1-carbonyl)quinolin-4-amine
CID 49659314
9-[3-amino-5-(hydroxymethyl)anilino]-N-[2-(dimethylamino)ethyl]-5-methoxyacridine-4-carboxamide
CID 10718751

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4,8-diethoxyquinoline-2-carboxamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4,8-diethoxyquinoline-2-carboxamide (CID 21086845) is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4,8-diethoxyquinoline-2-carboxamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4,8-diethoxyquinoline-2-carboxamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4,8-diethoxyquinoline-2-carboxamide is CCOc1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CNCc2cccc(CC)c2)nc2c(OCC)cccc12.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4,8-diethoxyquinoline-2-carboxamide?
The InChIKey is PEIHQQLQNYVWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F2N3O4/c1-4-21-9-7-10-22(13-21)19-36-20-29(39)27(16-23-14-24(34)17-25(35)15-23)38-33(40)28-18-31(42-6-3)26-11-8-12-30(41-5-2)32(26)37-28/h7-15,17-18,27,29,36,39H,4-6,16,19-20H2,1-3H3,(H,38,40).
What are the key properties of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4,8-diethoxyquinoline-2-carboxamide?
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4,8-diethoxyquinoline-2-carboxamide has a molecular weight of 577.67 g/mol, XLogP of 5.36, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4,8-diethoxyquinoline-2-carboxamide is sourced from PubChem (CID 21086845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).