3-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzamide

C21H24Cl2N4O3 — CID 10217005

IUPAC3-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzamide
SMILESNC(=O)c1cccc(CNC(=O)NC[C@H]2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)c1
InChIInChI=1S/C21H24Cl2N4O3/c22-18-5-4-15(9-19(18)23)12-27-6-7-30-17(13-27)11-26-21(29)25-10-14-2-1-3-16(8-14)20(24)28/h1-5,8-9,17H,6-7,10-13H2,(H2,24,28)(H2,25,26,29)/t17-/m0/s1
InChIKeyVKCSFGSZHOCWCN-KRWDZBQOSA-N
MW451.35 g/mol
LogP2.79
Rot. Bonds7

About 3-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzamide

3-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzamide (PubChem CID 10217005) has the molecular formula C21H24Cl2N4O3 and a molecular weight of 451.35 g/mol. Its IUPAC name is 3-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzamide.

Molecular Properties

Compound Name3-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzamide
PubChem CID10217005
Molecular FormulaC21H24Cl2N4O3
Molecular Weight451.35 g/mol
Exact Mass450.12
IUPAC Name3-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzamide
SMILESNC(=O)c1cccc(CNC(=O)NC[C@H]2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)c1
InChIInChI=1S/C21H24Cl2N4O3/c22-18-5-4-15(9-19(18)23)12-27-6-7-30-17(13-27)11-26-21(29)25-10-14-2-1-3-16(8-14)20(24)28/h1-5,8-9,17H,6-7,10-13H2,(H2,24,28)(H2,25,26,29)/t17-/m0/s1
InChIKeyVKCSFGSZHOCWCN-KRWDZBQOSA-N
XLogP2.79
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzamide?
The IUPAC name of 3-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzamide (CID 10217005) is 3-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzamide.
What is the SMILES notation for 3-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzamide?
The canonical SMILES for 3-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzamide is NC(=O)c1cccc(CNC(=O)NC[C@H]2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)c1.
What is the InChIKey of 3-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzamide?
The InChIKey is VKCSFGSZHOCWCN-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24Cl2N4O3/c22-18-5-4-15(9-19(18)23)12-27-6-7-30-17(13-27)11-26-21(29)25-10-14-2-1-3-16(8-14)20(24)28/h1-5,8-9,17H,6-7,10-13H2,(H2,24,28)(H2,25,26,29)/t17-/m0/s1.
What are the key properties of 3-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzamide?
3-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzamide has a molecular weight of 451.35 g/mol, XLogP of 2.79, 7 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-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzamide is sourced from PubChem (CID 10217005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).