3-[[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-N-ethylbenzamide

C23H28F2N4O3 — CID 10195075

IUPAC3-[[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(CNC(=O)NC[C@H]2CN(Cc3ccc(F)c(F)c3)CCO2)c1
InChIInChI=1S/C23H28F2N4O3/c1-2-26-22(30)18-5-3-4-16(10-18)12-27-23(31)28-13-19-15-29(8-9-32-19)14-17-6-7-20(24)21(25)11-17/h3-7,10-11,19H,2,8-9,12-15H2,1H3,(H,26,30)(H2,27,28,31)/t19-/m0/s1
InChIKeyCHWWJTBNEBWLGB-IBGZPJMESA-N
MW446.50 g/mol
LogP2.41
Rot. Bonds8

About 3-[[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-N-ethylbenzamide

3-[[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-N-ethylbenzamide (PubChem CID 10195075) has the molecular formula C23H28F2N4O3 and a molecular weight of 446.50 g/mol. Its IUPAC name is 3-[[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-N-ethylbenzamide.

Molecular Properties

Compound Name3-[[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-N-ethylbenzamide
PubChem CID10195075
Molecular FormulaC23H28F2N4O3
Molecular Weight446.50 g/mol
Exact Mass446.21
IUPAC Name3-[[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(CNC(=O)NC[C@H]2CN(Cc3ccc(F)c(F)c3)CCO2)c1
InChIInChI=1S/C23H28F2N4O3/c1-2-26-22(30)18-5-3-4-16(10-18)12-27-23(31)28-13-19-15-29(8-9-32-19)14-17-6-7-20(24)21(25)11-17/h3-7,10-11,19H,2,8-9,12-15H2,1H3,(H,26,30)(H2,27,28,31)/t19-/m0/s1
InChIKeyCHWWJTBNEBWLGB-IBGZPJMESA-N
XLogP2.41
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzoic acid
CID 10237967
3-[2-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]-N-methylbenzamide
CID 10287820
1-[(4-chlorophenyl)methyl]-3-[[4-[(3-iodophenyl)methyl]morpholin-2-yl]methyl]urea
CID 10278623
N-ethyl-3-[[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111369205
5-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-2-fluorobenzoic acid
CID 142811298
1-[[3-[[(2S)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 124839884
3-(chloromethyl)-N-[(4-ethylmorpholin-2-yl)methyl]benzamide
CID 114399696
N-ethyl-3-[[[ethylamino-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]methylidene]amino]methyl]benzamide
CID 111369155
N-[(4-benzylmorpholin-2-yl)methyl]-3-(dimethylamino)benzamide
CID 78799093
1-[(2-fluorophenyl)methyl]-3-[[3-[[(2R)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]urea
CID 52502638
N-[(4-benzylmorpholin-2-yl)methyl]-4-fluorobenzamide
CID 46522835
N-[[(2R)-4-benzylmorpholin-2-yl]methyl]-2-(2-fluorophenyl)acetamide
CID 39472038

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-N-ethylbenzamide?
The IUPAC name of 3-[[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-N-ethylbenzamide (CID 10195075) is 3-[[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-N-ethylbenzamide.
What is the SMILES notation for 3-[[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-N-ethylbenzamide?
The canonical SMILES for 3-[[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-N-ethylbenzamide is CCNC(=O)c1cccc(CNC(=O)NC[C@H]2CN(Cc3ccc(F)c(F)c3)CCO2)c1.
What is the InChIKey of 3-[[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-N-ethylbenzamide?
The InChIKey is CHWWJTBNEBWLGB-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28F2N4O3/c1-2-26-22(30)18-5-3-4-16(10-18)12-27-23(31)28-13-19-15-29(8-9-32-19)14-17-6-7-20(24)21(25)11-17/h3-7,10-11,19H,2,8-9,12-15H2,1H3,(H,26,30)(H2,27,28,31)/t19-/m0/s1.
What are the key properties of 3-[[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-N-ethylbenzamide?
3-[[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-N-ethylbenzamide has a molecular weight of 446.50 g/mol, XLogP of 2.41, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-N-ethylbenzamide is sourced from PubChem (CID 10195075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).