(4-acetamidophenyl)methyl-[[(2R)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]azanium

C18H31N3O2+2 — CID 9268033

IUPAC(4-acetamidophenyl)methyl-[[(2R)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]azanium
SMILESCC(=O)Nc1ccc(C[NH2+]C[C@@H]2C[NH+](CC(C)C)CCO2)cc1
InChIInChI=1S/C18H29N3O2/c1-14(2)12-21-8-9-23-18(13-21)11-19-10-16-4-6-17(7-5-16)20-15(3)22/h4-7,14,18-19H,8-13H2,1-3H3,(H,20,22)/p+2/t18-/m1/s1
InChIKeyQXBTWVWXUCAWPR-GOSISDBHSA-P
MW321.47 g/mol
LogP-0.35
Rot. Bonds7

About (4-acetamidophenyl)methyl-[[(2R)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]azanium

(4-acetamidophenyl)methyl-[[(2R)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]azanium (PubChem CID 9268033) has the molecular formula C18H31N3O2+2 and a molecular weight of 321.47 g/mol. Its IUPAC name is (4-acetamidophenyl)methyl-[[(2R)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]azanium.

Molecular Properties

Compound Name(4-acetamidophenyl)methyl-[[(2R)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]azanium
PubChem CID9268033
Molecular FormulaC18H31N3O2+2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name(4-acetamidophenyl)methyl-[[(2R)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]azanium
SMILESCC(=O)Nc1ccc(C[NH2+]C[C@@H]2C[NH+](CC(C)C)CCO2)cc1
InChIInChI=1S/C18H29N3O2/c1-14(2)12-21-8-9-23-18(13-21)11-19-10-16-4-6-17(7-5-16)20-15(3)22/h4-7,14,18-19H,8-13H2,1-3H3,(H,20,22)/p+2/t18-/m1/s1
InChIKeyQXBTWVWXUCAWPR-GOSISDBHSA-P
XLogP-0.35
TPSA59.38 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (4-acetamidophenyl)methyl-[[(2R)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]azanium with MolForge

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Related Compounds

methyl-[2-(4-methylanilino)-2-oxoethyl]-[[(2R)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]azanium
CID 9037716
methyl-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 8642217
1-(2-methoxyphenyl)-3-[[(2R)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]urea
CID 9438141
1-[[(2R)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]-3-(2-phenylethyl)thiourea
CID 9283756
1-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]-3-(2-phenylethyl)thiourea
CID 9283758
(4-acetamidophenyl)methyl-[(1R)-1-phenylethyl]azanium
CID 7160969
N-[4-[[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methylamino]methyl]phenyl]acetamide
CID 9268036
N-(4-acetamidophenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9042411
N-(4-acetamidophenyl)-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 40642293
4-(morpholin-4-ium-4-ylmethyl)-N-(4-propan-2-ylphenyl)benzamide
CID 7500396
3-N-(4-acetamidophenyl)-1-N-(oxolan-2-ylmethyl)benzene-1,3-dicarboxamide
CID 109053089
N'-(4-acetamidophenyl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7379139

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl)methyl-[[(2R)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]azanium?
The IUPAC name of (4-acetamidophenyl)methyl-[[(2R)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]azanium (CID 9268033) is (4-acetamidophenyl)methyl-[[(2R)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]azanium.
What is the SMILES notation for (4-acetamidophenyl)methyl-[[(2R)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]azanium?
The canonical SMILES for (4-acetamidophenyl)methyl-[[(2R)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]azanium is CC(=O)Nc1ccc(C[NH2+]C[C@@H]2C[NH+](CC(C)C)CCO2)cc1.
What is the InChIKey of (4-acetamidophenyl)methyl-[[(2R)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]azanium?
The InChIKey is QXBTWVWXUCAWPR-GOSISDBHSA-P. The full InChI is InChI=1S/C18H29N3O2/c1-14(2)12-21-8-9-23-18(13-21)11-19-10-16-4-6-17(7-5-16)20-15(3)22/h4-7,14,18-19H,8-13H2,1-3H3,(H,20,22)/p+2/t18-/m1/s1.
What are the key properties of (4-acetamidophenyl)methyl-[[(2R)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]azanium?
(4-acetamidophenyl)methyl-[[(2R)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]azanium has a molecular weight of 321.47 g/mol, XLogP of -0.35, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl)methyl-[[(2R)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]azanium is sourced from PubChem (CID 9268033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).