3-[(2S)-2-[[cyclopropylmethyl(methyl)amino]methyl]morpholine-4-carbonyl]benzonitrile

C18H23N3O2 — CID 129343097

IUPAC3-[(2S)-2-[[cyclopropylmethyl(methyl)amino]methyl]morpholine-4-carbonyl]benzonitrile
SMILESCN(CC1CC1)C[C@H]1CN(C(=O)c2cccc(C#N)c2)CCO1
InChIInChI=1S/C18H23N3O2/c1-20(11-14-5-6-14)12-17-13-21(7-8-23-17)18(22)16-4-2-3-15(9-16)10-19/h2-4,9,14,17H,5-8,11-13H2,1H3/t17-/m0/s1
InChIKeyVXHCIVIRTPPCBX-KRWDZBQOSA-N
MW313.40 g/mol
LogP1.74
Rot. Bonds5

About 3-[(2S)-2-[[cyclopropylmethyl(methyl)amino]methyl]morpholine-4-carbonyl]benzonitrile

3-[(2S)-2-[[cyclopropylmethyl(methyl)amino]methyl]morpholine-4-carbonyl]benzonitrile (PubChem CID 129343097) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-[(2S)-2-[[cyclopropylmethyl(methyl)amino]methyl]morpholine-4-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[(2S)-2-[[cyclopropylmethyl(methyl)amino]methyl]morpholine-4-carbonyl]benzonitrile
PubChem CID129343097
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name3-[(2S)-2-[[cyclopropylmethyl(methyl)amino]methyl]morpholine-4-carbonyl]benzonitrile
SMILESCN(CC1CC1)C[C@H]1CN(C(=O)c2cccc(C#N)c2)CCO1
InChIInChI=1S/C18H23N3O2/c1-20(11-14-5-6-14)12-17-13-21(7-8-23-17)18(22)16-4-2-3-15(9-16)10-19/h2-4,9,14,17H,5-8,11-13H2,1H3/t17-/m0/s1
InChIKeyVXHCIVIRTPPCBX-KRWDZBQOSA-N
XLogP1.74
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(bromomethyl)morpholine-4-carbonyl]benzonitrile
CID 81211073
6-[2-[[cyclopropylmethyl(methyl)amino]methyl]morpholine-4-carbonyl]pyridine-3-carbonitrile
CID 128973859
[2-[[cyclopropylmethyl(methyl)amino]methyl]morpholin-4-yl]-pyrimidin-5-ylmethanone
CID 128969879
[(2S)-2-[[cyclopropylmethyl(methyl)amino]methyl]morpholin-4-yl]-(6-methyl-2-pyridinyl)methanone
CID 129336719
3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile
CID 112697926
[(2S)-2-[[cyclopropylmethyl(methyl)amino]methyl]morpholin-4-yl]-(1-cyclopropylpyrrol-2-yl)methanone
CID 129342481
[(2R)-2-[[cyclopropylmethyl(methyl)amino]methyl]morpholin-4-yl]-(1H-pyrazol-4-yl)methanone
CID 129334520
[(2R)-2-[[cyclopropylmethyl(methyl)amino]methyl]morpholin-4-yl]-(1-cyclopropylpyrrol-2-yl)methanone
CID 129342482
[2-[[cyclopropylmethyl(methyl)amino]methyl]morpholin-4-yl]-(3,5-dimethylfuran-2-yl)methanone
CID 128995566
3-[(2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholine-4-carbonyl]benzonitrile
CID 92759892
2-[[(2R)-4-(3-cyclopentyloxybenzoyl)morpholin-2-yl]methyl-methylamino]acetic acid
CID 129473649
4-[3-[(2R)-2-(2-methoxyethyl)morpholine-4-carbonyl]phenyl]benzonitrile
CID 126432915

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[[cyclopropylmethyl(methyl)amino]methyl]morpholine-4-carbonyl]benzonitrile?
The IUPAC name of 3-[(2S)-2-[[cyclopropylmethyl(methyl)amino]methyl]morpholine-4-carbonyl]benzonitrile (CID 129343097) is 3-[(2S)-2-[[cyclopropylmethyl(methyl)amino]methyl]morpholine-4-carbonyl]benzonitrile.
What is the SMILES notation for 3-[(2S)-2-[[cyclopropylmethyl(methyl)amino]methyl]morpholine-4-carbonyl]benzonitrile?
The canonical SMILES for 3-[(2S)-2-[[cyclopropylmethyl(methyl)amino]methyl]morpholine-4-carbonyl]benzonitrile is CN(CC1CC1)C[C@H]1CN(C(=O)c2cccc(C#N)c2)CCO1.
What is the InChIKey of 3-[(2S)-2-[[cyclopropylmethyl(methyl)amino]methyl]morpholine-4-carbonyl]benzonitrile?
The InChIKey is VXHCIVIRTPPCBX-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-20(11-14-5-6-14)12-17-13-21(7-8-23-17)18(22)16-4-2-3-15(9-16)10-19/h2-4,9,14,17H,5-8,11-13H2,1H3/t17-/m0/s1.
What are the key properties of 3-[(2S)-2-[[cyclopropylmethyl(methyl)amino]methyl]morpholine-4-carbonyl]benzonitrile?
3-[(2S)-2-[[cyclopropylmethyl(methyl)amino]methyl]morpholine-4-carbonyl]benzonitrile has a molecular weight of 313.40 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[[cyclopropylmethyl(methyl)amino]methyl]morpholine-4-carbonyl]benzonitrile is sourced from PubChem (CID 129343097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).