N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[3-(diethylamino)propyl]-3-(3,4-dihydro-2H-quinolin-1-yl)propanamide

C33H47FN4O2 — CID 3154005

IUPACN-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[3-(diethylamino)propyl]-3-(3,4-dihydro-2H-quinolin-1-yl)propanamide
SMILESCCN(CC)CCCN(C(=O)CCN1CCCc2ccccc21)C(C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIInChI=1S/C33H47FN4O2/c1-3-36(4-2)22-11-24-38(31(39)21-25-37-23-10-13-26-12-8-9-16-30(26)37)32(27-17-19-28(34)20-18-27)33(40)35-29-14-6-5-7-15-29/h8-9,12,16-20,29,32H,3-7,10-11,13-15,21-25H2,1-2H3,(H,35,40)
InChIKeyZJKKGWVCRSEWFV-UHFFFAOYSA-N
MW550.76 g/mol
LogP5.72
Rot. Bonds13

About N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[3-(diethylamino)propyl]-3-(3,4-dihydro-2H-quinolin-1-yl)propanamide

N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[3-(diethylamino)propyl]-3-(3,4-dihydro-2H-quinolin-1-yl)propanamide (PubChem CID 3154005) has the molecular formula C33H47FN4O2 and a molecular weight of 550.76 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[3-(diethylamino)propyl]-3-(3,4-dihydro-2H-quinolin-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[3-(diethylamino)propyl]-3-(3,4-dihydro-2H-quinolin-1-yl)propanamide
PubChem CID3154005
Molecular FormulaC33H47FN4O2
Molecular Weight550.76 g/mol
Exact Mass550.37
IUPAC NameN-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[3-(diethylamino)propyl]-3-(3,4-dihydro-2H-quinolin-1-yl)propanamide
SMILESCCN(CC)CCCN(C(=O)CCN1CCCc2ccccc21)C(C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIInChI=1S/C33H47FN4O2/c1-3-36(4-2)22-11-24-38(31(39)21-25-37-23-10-13-26-12-8-9-16-30(26)37)32(27-17-19-28(34)20-18-27)33(40)35-29-14-6-5-7-15-29/h8-9,12,16-20,29,32H,3-7,10-11,13-15,21-25H2,1-2H3,(H,35,40)
InChIKeyZJKKGWVCRSEWFV-UHFFFAOYSA-N
XLogP5.72
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.76
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-(diethylamino)pentan-2-yl]-3-(3,4-dihydro-2H-quinolin-1-yl)propanamide
CID 59237981
2-[(2-chloroacetyl)-propylamino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 4688308
3-(3,4-dihydro-2H-quinolin-1-yl)-1-(4-fluorophenyl)propan-1-ol
CID 62643201
N-cyclohexyl-2-(3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 8686666
N-cyclopentyl-2-[3-ethoxypropyl-(2-thiophen-2-ylacetyl)amino]-2-(4-fluorophenyl)acetamide
CID 3202751
N-butyl-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pentanamide
CID 163155340
2-[benzyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 4688312
3-(3,4-dihydro-2H-quinolin-1-yl)-N-[(4-fluorophenyl)methyl]propanamide
CID 109021063
N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylpentanediamide
CID 3197370
N-cyclohexyl-2-[3-ethoxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide
CID 3174839
3-(3,4-dihydro-2H-quinolin-1-yl)-N-(1-phenylethyl)propanamide
CID 24588515
2-(N-(2-chloroacetyl)-4-fluoroanilino)-N-cyclohexyl-2-phenylacetamide
CID 53364514

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[3-(diethylamino)propyl]-3-(3,4-dihydro-2H-quinolin-1-yl)propanamide?
The IUPAC name of N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[3-(diethylamino)propyl]-3-(3,4-dihydro-2H-quinolin-1-yl)propanamide (CID 3154005) is N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[3-(diethylamino)propyl]-3-(3,4-dihydro-2H-quinolin-1-yl)propanamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[3-(diethylamino)propyl]-3-(3,4-dihydro-2H-quinolin-1-yl)propanamide?
The canonical SMILES for N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[3-(diethylamino)propyl]-3-(3,4-dihydro-2H-quinolin-1-yl)propanamide is CCN(CC)CCCN(C(=O)CCN1CCCc2ccccc21)C(C(=O)NC1CCCCC1)c1ccc(F)cc1.
What is the InChIKey of N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[3-(diethylamino)propyl]-3-(3,4-dihydro-2H-quinolin-1-yl)propanamide?
The InChIKey is ZJKKGWVCRSEWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47FN4O2/c1-3-36(4-2)22-11-24-38(31(39)21-25-37-23-10-13-26-12-8-9-16-30(26)37)32(27-17-19-28(34)20-18-27)33(40)35-29-14-6-5-7-15-29/h8-9,12,16-20,29,32H,3-7,10-11,13-15,21-25H2,1-2H3,(H,35,40).
What are the key properties of N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[3-(diethylamino)propyl]-3-(3,4-dihydro-2H-quinolin-1-yl)propanamide?
N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[3-(diethylamino)propyl]-3-(3,4-dihydro-2H-quinolin-1-yl)propanamide has a molecular weight of 550.76 g/mol, XLogP of 5.72, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[3-(diethylamino)propyl]-3-(3,4-dihydro-2H-quinolin-1-yl)propanamide is sourced from PubChem (CID 3154005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).