N-(4-cyano-2-ethylphenyl)-3-[[(3R)-3-(hydroxymethyl)morpholin-4-yl]methyl]benzamide

C22H25N3O3 — CID 95197367

IUPACN-(4-cyano-2-ethylphenyl)-3-[[(3R)-3-(hydroxymethyl)morpholin-4-yl]methyl]benzamide
SMILESCCc1cc(C#N)ccc1NC(=O)c1cccc(CN2CCOC[C@H]2CO)c1
InChIInChI=1S/C22H25N3O3/c1-2-18-10-16(12-23)6-7-21(18)24-22(27)19-5-3-4-17(11-19)13-25-8-9-28-15-20(25)14-26/h3-7,10-11,20,26H,2,8-9,13-15H2,1H3,(H,24,27)/t20-/m1/s1
InChIKeyPBSHDIAQMXTORW-HXUWFJFHSA-N
MW379.46 g/mol
LogP2.57
Rot. Bonds6

About N-(4-cyano-2-ethylphenyl)-3-[[(3R)-3-(hydroxymethyl)morpholin-4-yl]methyl]benzamide

N-(4-cyano-2-ethylphenyl)-3-[[(3R)-3-(hydroxymethyl)morpholin-4-yl]methyl]benzamide (PubChem CID 95197367) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-(4-cyano-2-ethylphenyl)-3-[[(3R)-3-(hydroxymethyl)morpholin-4-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(4-cyano-2-ethylphenyl)-3-[[(3R)-3-(hydroxymethyl)morpholin-4-yl]methyl]benzamide
PubChem CID95197367
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC NameN-(4-cyano-2-ethylphenyl)-3-[[(3R)-3-(hydroxymethyl)morpholin-4-yl]methyl]benzamide
SMILESCCc1cc(C#N)ccc1NC(=O)c1cccc(CN2CCOC[C@H]2CO)c1
InChIInChI=1S/C22H25N3O3/c1-2-18-10-16(12-23)6-7-21(18)24-22(27)19-5-3-4-17(11-19)13-25-8-9-28-15-20(25)14-26/h3-7,10-11,20,26H,2,8-9,13-15H2,1H3,(H,24,27)/t20-/m1/s1
InChIKeyPBSHDIAQMXTORW-HXUWFJFHSA-N
XLogP2.57
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-methylpyridazin-3-yl)-3-[[(3S)-3-propylmorpholin-4-yl]methyl]benzamide
CID 95219056
N-(2,3-dihydro-1H-inden-4-yl)-4-[[(3R)-3-(hydroxymethyl)morpholin-4-yl]methyl]benzamide
CID 95120127
4-[(3-cyanophenyl)methyl]-N-propylmorpholine-3-carboxamide
CID 83097683
3-[(3-methylmorpholin-4-yl)methyl]benzonitrile
CID 43429112
methyl 4-[(5-cyano-2-fluorophenyl)methyl]morpholine-3-carboxylate
CID 115670726
3-cyano-N-[2-methyl-3-(piperazin-1-ylmethyl)phenyl]benzamide
CID 126712015
4-[(3-benzylbenzoyl)amino]-3-[(4-cyanophenyl)methyl]benzoic acid
CID 11648003
4-[(3S)-3-(hydroxymethyl)morpholine-4-carbonyl]benzonitrile
CID 97040212
N-[2-(4-benzylmorpholin-3-yl)ethyl]acetamide
CID 10264698
3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]benzohydrazide
CID 55214436
N-(4-cyanophenyl)-2-(3-ethylmorpholin-4-yl)acetamide
CID 43613167
3-cyano-N-(2-methyl-5-morpholin-4-ylphenyl)benzamide
CID 110362455

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-2-ethylphenyl)-3-[[(3R)-3-(hydroxymethyl)morpholin-4-yl]methyl]benzamide?
The IUPAC name of N-(4-cyano-2-ethylphenyl)-3-[[(3R)-3-(hydroxymethyl)morpholin-4-yl]methyl]benzamide (CID 95197367) is N-(4-cyano-2-ethylphenyl)-3-[[(3R)-3-(hydroxymethyl)morpholin-4-yl]methyl]benzamide.
What is the SMILES notation for N-(4-cyano-2-ethylphenyl)-3-[[(3R)-3-(hydroxymethyl)morpholin-4-yl]methyl]benzamide?
The canonical SMILES for N-(4-cyano-2-ethylphenyl)-3-[[(3R)-3-(hydroxymethyl)morpholin-4-yl]methyl]benzamide is CCc1cc(C#N)ccc1NC(=O)c1cccc(CN2CCOC[C@H]2CO)c1.
What is the InChIKey of N-(4-cyano-2-ethylphenyl)-3-[[(3R)-3-(hydroxymethyl)morpholin-4-yl]methyl]benzamide?
The InChIKey is PBSHDIAQMXTORW-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-2-18-10-16(12-23)6-7-21(18)24-22(27)19-5-3-4-17(11-19)13-25-8-9-28-15-20(25)14-26/h3-7,10-11,20,26H,2,8-9,13-15H2,1H3,(H,24,27)/t20-/m1/s1.
What are the key properties of N-(4-cyano-2-ethylphenyl)-3-[[(3R)-3-(hydroxymethyl)morpholin-4-yl]methyl]benzamide?
N-(4-cyano-2-ethylphenyl)-3-[[(3R)-3-(hydroxymethyl)morpholin-4-yl]methyl]benzamide has a molecular weight of 379.46 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-2-ethylphenyl)-3-[[(3R)-3-(hydroxymethyl)morpholin-4-yl]methyl]benzamide is sourced from PubChem (CID 95197367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).