1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]quinoline-4-carboxamide

C29H31F2N3O2 — CID 142241779

IUPAC1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]quinoline-4-carboxamide
SMILESCCc1cccc(CNCC(O)CNC(=O)c2ccnc3ccccc23)c1.Cc1cc(F)cc(F)c1
InChIInChI=1S/C22H25N3O2.C7H6F2/c1-2-16-6-5-7-17(12-16)13-23-14-18(26)15-25-22(27)20-10-11-24-21-9-4-3-8-19(20)21;1-5-2-6(8)4-7(9)3-5/h3-12,18,23,26H,2,13-15H2,1H3,(H,25,27);2-4H,1H3
InChIKeyLBTNBTCLJFEANC-UHFFFAOYSA-N
MW491.58 g/mol
LogP4.95
Rot. Bonds8

About 1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]quinoline-4-carboxamide

1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]quinoline-4-carboxamide (PubChem CID 142241779) has the molecular formula C29H31F2N3O2 and a molecular weight of 491.58 g/mol. Its IUPAC name is 1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]quinoline-4-carboxamide
PubChem CID142241779
Molecular FormulaC29H31F2N3O2
Molecular Weight491.58 g/mol
Exact Mass491.24
IUPAC Name1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]quinoline-4-carboxamide
SMILESCCc1cccc(CNCC(O)CNC(=O)c2ccnc3ccccc23)c1.Cc1cc(F)cc(F)c1
InChIInChI=1S/C22H25N3O2.C7H6F2/c1-2-16-6-5-7-17(12-16)13-23-14-18(26)15-25-22(27)20-10-11-24-21-9-4-3-8-19(20)21;1-5-2-6(8)4-7(9)3-5/h3-12,18,23,26H,2,13-15H2,1H3,(H,25,27);2-4H,1H3
InChIKeyLBTNBTCLJFEANC-UHFFFAOYSA-N
XLogP4.95
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-4-carboxamide
CID 21086970
1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]-2-(2-nitrosophenyl)acetamide
CID 142242238
N-[(3-hydroxyphenyl)methyl]quinoline-4-carboxamide
CID 112733916
1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]-2-piperidin-2-ylacetamide
CID 142242318
N-[(2R)-3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]-3-phenylbenzamide
CID 70881613
N-[2-hydroxy-3-(2-methylpropoxy)propyl]quinoline-4-carboxamide
CID 111697647
N-(2-bromobutyl)quinoline-4-carboxamide
CID 113492901
1-[(3-ethylphenyl)methylamino]butan-2-ol
CID 142241799
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
N-(2-bromopentyl)quinoline-4-carboxamide
CID 113496524
N-(2-oxoethyl)quinoline-4-carboxamide
CID 138723013
4-butoxy-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-2-carboxamide
CID 68609462

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]quinoline-4-carboxamide?
The IUPAC name of 1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]quinoline-4-carboxamide (CID 142241779) is 1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]quinoline-4-carboxamide.
What is the SMILES notation for 1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]quinoline-4-carboxamide?
The canonical SMILES for 1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]quinoline-4-carboxamide is CCc1cccc(CNCC(O)CNC(=O)c2ccnc3ccccc23)c1.Cc1cc(F)cc(F)c1.
What is the InChIKey of 1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]quinoline-4-carboxamide?
The InChIKey is LBTNBTCLJFEANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2.C7H6F2/c1-2-16-6-5-7-17(12-16)13-23-14-18(26)15-25-22(27)20-10-11-24-21-9-4-3-8-19(20)21;1-5-2-6(8)4-7(9)3-5/h3-12,18,23,26H,2,13-15H2,1H3,(H,25,27);2-4H,1H3.
What are the key properties of 1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]quinoline-4-carboxamide?
1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]quinoline-4-carboxamide has a molecular weight of 491.58 g/mol, XLogP of 4.95, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]quinoline-4-carboxamide is sourced from PubChem (CID 142241779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).