(2S)-N-(2-cyanophenyl)-2-[4-(morpholine-4-carbonyl)piperidin-1-ium-1-yl]propanamide

C20H27N4O3+ — CID 9114719

IUPAC(2S)-N-(2-cyanophenyl)-2-[4-(morpholine-4-carbonyl)piperidin-1-ium-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccccc1C#N)[NH+]1CCC(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C20H26N4O3/c1-15(19(25)22-18-5-3-2-4-17(18)14-21)23-8-6-16(7-9-23)20(26)24-10-12-27-13-11-24/h2-5,15-16H,6-13H2,1H3,(H,22,25)/p+1/t15-/m0/s1
InChIKeyOBIDQGAHXMJQOZ-HNNXBMFYSA-O
MW371.46 g/mol
LogP0.04
Rot. Bonds4

About (2S)-N-(2-cyanophenyl)-2-[4-(morpholine-4-carbonyl)piperidin-1-ium-1-yl]propanamide

(2S)-N-(2-cyanophenyl)-2-[4-(morpholine-4-carbonyl)piperidin-1-ium-1-yl]propanamide (PubChem CID 9114719) has the molecular formula C20H27N4O3+ and a molecular weight of 371.46 g/mol. Its IUPAC name is (2S)-N-(2-cyanophenyl)-2-[4-(morpholine-4-carbonyl)piperidin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-cyanophenyl)-2-[4-(morpholine-4-carbonyl)piperidin-1-ium-1-yl]propanamide
PubChem CID9114719
Molecular FormulaC20H27N4O3+
Molecular Weight371.46 g/mol
Exact Mass371.21
IUPAC Name(2S)-N-(2-cyanophenyl)-2-[4-(morpholine-4-carbonyl)piperidin-1-ium-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccccc1C#N)[NH+]1CCC(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C20H26N4O3/c1-15(19(25)22-18-5-3-2-4-17(18)14-21)23-8-6-16(7-9-23)20(26)24-10-12-27-13-11-24/h2-5,15-16H,6-13H2,1H3,(H,22,25)/p+1/t15-/m0/s1
InChIKeyOBIDQGAHXMJQOZ-HNNXBMFYSA-O
XLogP0.04
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(morpholine-4-carbonyl)piperidin-1-yl]methyl]benzonitrile
CID 56810172
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide
CID 9389795
N-(2-cyanophenyl)-2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]propanamide
CID 55351675
1-[1-(2-cyanoanilino)-1-oxopropan-2-yl]-N-phenylpiperidine-4-carboxamide
CID 17487362
(2R)-N-(2-cyanophenyl)-2-(4-morpholin-4-ylsulfonylphenoxy)propanamide
CID 7612928
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 55313585
(2R)-N-(2-cyanophenyl)-2-cyclohexylsulfanylpropanamide
CID 8705609
1-(oxane-4-carbonyl)-N-(2-propan-2-ylphenyl)piperidine-4-carboxamide
CID 113006797
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide
CID 9390450
N-(2-cyanophenyl)-2-(4-phenylpiperazin-1-yl)propanamide
CID 46800715
(2R)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide
CID 8559474
2-bromo-N-(2-morpholin-4-ylphenyl)propanamide
CID 107903089

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-cyanophenyl)-2-[4-(morpholine-4-carbonyl)piperidin-1-ium-1-yl]propanamide?
The IUPAC name of (2S)-N-(2-cyanophenyl)-2-[4-(morpholine-4-carbonyl)piperidin-1-ium-1-yl]propanamide (CID 9114719) is (2S)-N-(2-cyanophenyl)-2-[4-(morpholine-4-carbonyl)piperidin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(2-cyanophenyl)-2-[4-(morpholine-4-carbonyl)piperidin-1-ium-1-yl]propanamide?
The canonical SMILES for (2S)-N-(2-cyanophenyl)-2-[4-(morpholine-4-carbonyl)piperidin-1-ium-1-yl]propanamide is C[C@@H](C(=O)Nc1ccccc1C#N)[NH+]1CCC(C(=O)N2CCOCC2)CC1.
What is the InChIKey of (2S)-N-(2-cyanophenyl)-2-[4-(morpholine-4-carbonyl)piperidin-1-ium-1-yl]propanamide?
The InChIKey is OBIDQGAHXMJQOZ-HNNXBMFYSA-O. The full InChI is InChI=1S/C20H26N4O3/c1-15(19(25)22-18-5-3-2-4-17(18)14-21)23-8-6-16(7-9-23)20(26)24-10-12-27-13-11-24/h2-5,15-16H,6-13H2,1H3,(H,22,25)/p+1/t15-/m0/s1.
What are the key properties of (2S)-N-(2-cyanophenyl)-2-[4-(morpholine-4-carbonyl)piperidin-1-ium-1-yl]propanamide?
(2S)-N-(2-cyanophenyl)-2-[4-(morpholine-4-carbonyl)piperidin-1-ium-1-yl]propanamide has a molecular weight of 371.46 g/mol, XLogP of 0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-cyanophenyl)-2-[4-(morpholine-4-carbonyl)piperidin-1-ium-1-yl]propanamide is sourced from PubChem (CID 9114719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).