N-[2-(dimethylamino)ethyl]-3-[4-[(6S)-6-(4-fluorocyclohexyl)-6-hydroxyhexyl]phenyl]-N-methylbenzamide

C30H43FN2O2 — CID 143501527

IUPACN-[2-(dimethylamino)ethyl]-3-[4-[(6S)-6-(4-fluorocyclohexyl)-6-hydroxyhexyl]phenyl]-N-methylbenzamide
SMILESCN(C)CCN(C)C(=O)c1cccc(-c2ccc(CCCCC[C@H](O)C3CCC(F)CC3)cc2)c1
InChIInChI=1S/C30H43FN2O2/c1-32(2)20-21-33(3)30(35)27-10-7-9-26(22-27)24-14-12-23(13-15-24)8-5-4-6-11-29(34)25-16-18-28(31)19-17-25/h7,9-10,12-15,22,25,28-29,34H,4-6,8,11,16-21H2,1-3H3/t25?,28?,29-/m0/s1
InChIKeyOOJWGZRIUYOKBF-BXOFSMSDSA-N
MW482.68 g/mol
LogP5.98
Rot. Bonds12

About N-[2-(dimethylamino)ethyl]-3-[4-[(6S)-6-(4-fluorocyclohexyl)-6-hydroxyhexyl]phenyl]-N-methylbenzamide

N-[2-(dimethylamino)ethyl]-3-[4-[(6S)-6-(4-fluorocyclohexyl)-6-hydroxyhexyl]phenyl]-N-methylbenzamide (PubChem CID 143501527) has the molecular formula C30H43FN2O2 and a molecular weight of 482.68 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[4-[(6S)-6-(4-fluorocyclohexyl)-6-hydroxyhexyl]phenyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-[4-[(6S)-6-(4-fluorocyclohexyl)-6-hydroxyhexyl]phenyl]-N-methylbenzamide
PubChem CID143501527
Molecular FormulaC30H43FN2O2
Molecular Weight482.68 g/mol
Exact Mass482.33
IUPAC NameN-[2-(dimethylamino)ethyl]-3-[4-[(6S)-6-(4-fluorocyclohexyl)-6-hydroxyhexyl]phenyl]-N-methylbenzamide
SMILESCN(C)CCN(C)C(=O)c1cccc(-c2ccc(CCCCC[C@H](O)C3CCC(F)CC3)cc2)c1
InChIInChI=1S/C30H43FN2O2/c1-32(2)20-21-33(3)30(35)27-10-7-9-26(22-27)24-14-12-23(13-15-24)8-5-4-6-11-29(34)25-16-18-28(31)19-17-25/h7,9-10,12-15,22,25,28-29,34H,4-6,8,11,16-21H2,1-3H3/t25?,28?,29-/m0/s1
InChIKeyOOJWGZRIUYOKBF-BXOFSMSDSA-N
XLogP5.98
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.68
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-tert-Butyl-N-(2-hydroxyethyl)-4-methyl-2-[3-hydroxy-4-[2-[(2-hydroxyethyl)(1-methyl-1-phenylethyl)carbamoyl]phenyl]butyl]benzamide
CID 475018
N-tert-Butyl-N-(2-hydroxyethyl)-2-[3-hydroxy-4-[2-[(2-hydroxyethyl)(1-methyl-1-phenylethyl)carbamoyl]-4-methylphenyl]butyl]benzamide
CID 461064
(9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione
CID 68538837
1-N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10278279
1-(4-Tert-butylbenzoyl)-4-(1-hydroxy-3-phenylpropan-2-yl)-1,4-diazepan-5-one
CID 6098260
2-[4-[4-[[2-(Dibutylamino)ethyl-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetic acid
CID 11387548
1-N-[(2S,3R)-4-[[(1R)-1-cyclohexylethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 71520568
1-N-[(2S,3R)-4-[[(1S)-1-cyclohexylethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 71520569
1-N-[(2S,3R)-4-[2-(2-fluorophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 71520674
1-N-[(2S,3R)-4-[2-(4-fluorophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 71520762
1-N-[(2S,3R)-4-[2-(3-fluorophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 71520864
N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-5-phenylpentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 122178127

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[4-[(6S)-6-(4-fluorocyclohexyl)-6-hydroxyhexyl]phenyl]-N-methylbenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[4-[(6S)-6-(4-fluorocyclohexyl)-6-hydroxyhexyl]phenyl]-N-methylbenzamide (CID 143501527) is N-[2-(dimethylamino)ethyl]-3-[4-[(6S)-6-(4-fluorocyclohexyl)-6-hydroxyhexyl]phenyl]-N-methylbenzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[4-[(6S)-6-(4-fluorocyclohexyl)-6-hydroxyhexyl]phenyl]-N-methylbenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[4-[(6S)-6-(4-fluorocyclohexyl)-6-hydroxyhexyl]phenyl]-N-methylbenzamide is CN(C)CCN(C)C(=O)c1cccc(-c2ccc(CCCCC[C@H](O)C3CCC(F)CC3)cc2)c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[4-[(6S)-6-(4-fluorocyclohexyl)-6-hydroxyhexyl]phenyl]-N-methylbenzamide?
The InChIKey is OOJWGZRIUYOKBF-BXOFSMSDSA-N. The full InChI is InChI=1S/C30H43FN2O2/c1-32(2)20-21-33(3)30(35)27-10-7-9-26(22-27)24-14-12-23(13-15-24)8-5-4-6-11-29(34)25-16-18-28(31)19-17-25/h7,9-10,12-15,22,25,28-29,34H,4-6,8,11,16-21H2,1-3H3/t25?,28?,29-/m0/s1.
What are the key properties of N-[2-(dimethylamino)ethyl]-3-[4-[(6S)-6-(4-fluorocyclohexyl)-6-hydroxyhexyl]phenyl]-N-methylbenzamide?
N-[2-(dimethylamino)ethyl]-3-[4-[(6S)-6-(4-fluorocyclohexyl)-6-hydroxyhexyl]phenyl]-N-methylbenzamide has a molecular weight of 482.68 g/mol, XLogP of 5.98, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-[4-[(6S)-6-(4-fluorocyclohexyl)-6-hydroxyhexyl]phenyl]-N-methylbenzamide is sourced from PubChem (CID 143501527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).