dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-(3-morpholin-4-yl-3-oxopropyl)azanium chloride

C18H34ClN3O3 — CID 134927069

IUPACdimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-(3-morpholin-4-yl-3-oxopropyl)azanium chloride
SMILESC=C(C)C(=O)NC(C)(C)CC[N+](C)(C)CCC(=O)N1CCOCC1.[Cl-]
InChIInChI=1S/C18H33N3O3.ClH/c1-15(2)17(23)19-18(3,4)8-12-21(5,6)11-7-16(22)20-9-13-24-14-10-20;/h1,7-14H2,2-6H3;1H
InChIKeyDIKUKUCKPITLCJ-UHFFFAOYSA-N
MW375.94 g/mol
LogP-1.82
Rot. Bonds8

About dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-(3-morpholin-4-yl-3-oxopropyl)azanium chloride

dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-(3-morpholin-4-yl-3-oxopropyl)azanium chloride (PubChem CID 134927069) has the molecular formula C18H34ClN3O3 and a molecular weight of 375.94 g/mol. Its IUPAC name is dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-(3-morpholin-4-yl-3-oxopropyl)azanium chloride.

Molecular Properties

Compound Namedimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-(3-morpholin-4-yl-3-oxopropyl)azanium chloride
PubChem CID134927069
Molecular FormulaC18H34ClN3O3
Molecular Weight375.94 g/mol
Exact Mass375.23
IUPAC Namedimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-(3-morpholin-4-yl-3-oxopropyl)azanium chloride
SMILESC=C(C)C(=O)NC(C)(C)CC[N+](C)(C)CCC(=O)N1CCOCC1.[Cl-]
InChIInChI=1S/C18H33N3O3.ClH/c1-15(2)17(23)19-18(3,4)8-12-21(5,6)11-7-16(22)20-9-13-24-14-10-20;/h1,7-14H2,2-6H3;1H
InChIKeyDIKUKUCKPITLCJ-UHFFFAOYSA-N
XLogP-1.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.94
LogP ≤ 5-1.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-(3-oxo-3-piperidin-1-ylpropyl)azanium
CID 134927068
dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-[3-oxo-3-(propan-2-ylamino)propyl]azanium chloride
CID 134927050
[3-(ethylamino)-3-oxopropyl]-dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]azanium
CID 134926939
4-methyl-4-(morpholine-4-carbonylamino)pentanoic acid
CID 62050012
3-methyl-3-(methylamino)-1-morpholin-4-ylbutan-1-one
CID 110838241
6-amino-4,4-dimethyl-1-(1,4-oxazepan-4-yl)hexan-1-one
CID 65291131
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
CID 103895247
[3-methyl-3-(2-methylprop-2-enoylamino)butyl]phosphonic acid
CID 87771282
(2-morpholin-4-yl-2-oxoethyl) acetate;propanamide
CID 174960121
3-[(3-methoxy-3-methylbutyl)amino]-1-morpholin-4-ylpropan-1-one
CID 103033572
3-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-morpholin-4-ylpropan-1-one
CID 113411282
3-[methyl-(3-morpholin-4-yl-3-oxopropyl)amino]-1-morpholin-4-ylpropan-1-one
CID 23422467

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-(3-morpholin-4-yl-3-oxopropyl)azanium chloride?
The IUPAC name of dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-(3-morpholin-4-yl-3-oxopropyl)azanium chloride (CID 134927069) is dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-(3-morpholin-4-yl-3-oxopropyl)azanium chloride.
What is the SMILES notation for dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-(3-morpholin-4-yl-3-oxopropyl)azanium chloride?
The canonical SMILES for dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-(3-morpholin-4-yl-3-oxopropyl)azanium chloride is C=C(C)C(=O)NC(C)(C)CC[N+](C)(C)CCC(=O)N1CCOCC1.[Cl-].
What is the InChIKey of dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-(3-morpholin-4-yl-3-oxopropyl)azanium chloride?
The InChIKey is DIKUKUCKPITLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O3.ClH/c1-15(2)17(23)19-18(3,4)8-12-21(5,6)11-7-16(22)20-9-13-24-14-10-20;/h1,7-14H2,2-6H3;1H.
What are the key properties of dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-(3-morpholin-4-yl-3-oxopropyl)azanium chloride?
dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-(3-morpholin-4-yl-3-oxopropyl)azanium chloride has a molecular weight of 375.94 g/mol, XLogP of -1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-(3-morpholin-4-yl-3-oxopropyl)azanium chloride is sourced from PubChem (CID 134927069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).