1,4-diazepan-4-ium-1-yl(morpholin-4-yl)methanone chloride

C10H20ClN3O2 — CID 10901031

IUPAC1,4-diazepan-4-ium-1-yl(morpholin-4-yl)methanone chloride
SMILESO=C(N1CCC[NH2+]CC1)N1CCOCC1.[Cl-]
InChIInChI=1S/C10H19N3O2.ClH/c14-10(13-6-8-15-9-7-13)12-4-1-2-11-3-5-12;/h11H,1-9H2;1H
InChIKeyCXXJGLYULLFVJR-UHFFFAOYSA-N
MW249.74 g/mol
LogP-4.29
Rot. Bonds

About 1,4-diazepan-4-ium-1-yl(morpholin-4-yl)methanone chloride

1,4-diazepan-4-ium-1-yl(morpholin-4-yl)methanone chloride (PubChem CID 10901031) has the molecular formula C10H20ClN3O2 and a molecular weight of 249.74 g/mol. Its IUPAC name is 1,4-diazepan-4-ium-1-yl(morpholin-4-yl)methanone chloride.

Molecular Properties

Compound Name1,4-diazepan-4-ium-1-yl(morpholin-4-yl)methanone chloride
PubChem CID10901031
Molecular FormulaC10H20ClN3O2
Molecular Weight249.74 g/mol
Exact Mass249.12
IUPAC Name1,4-diazepan-4-ium-1-yl(morpholin-4-yl)methanone chloride
SMILESO=C(N1CCC[NH2+]CC1)N1CCOCC1.[Cl-]
InChIInChI=1S/C10H19N3O2.ClH/c14-10(13-6-8-15-9-7-13)12-4-1-2-11-3-5-12;/h11H,1-9H2;1H
InChIKeyCXXJGLYULLFVJR-UHFFFAOYSA-N
XLogP-4.29
TPSA49.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 5-4.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Butyl-3-(2-morpholinoethyl)urea
CID 1632256
1-Ethyl-3-(2-morpholinoethyl)urea
CID 307328
N-(2-aminoethyl)morpholine-4-carboxamide hydrochloride
CID 21289595
1-Methyl-3-(2-morpholinoethyl)urea
CID 16645811
N-(2-morpholin-4-ylpropyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 78892487
N-[3-(dimethylamino)propyl]morpholine-4-carboxamide
CID 3255795
N-propylmorpholine-4-carboxamide
CID 3410822
1,1-Dimethyl-3-(3-morpholin-4-ylpropyl)urea
CID 3534691
1-(2-Morpholin-4-ylethyl)-3-propylurea
CID 4583080
[1,4]Diazepan-1-yl-morpholin-4-yl-methanone
CID 10901032
1-[3-(Dimethylamino)propyl]-3-(3-morpholin-4-ylpropyl)urea
CID 18183021
n-Methyl-n-(2-(methylamino)ethyl)morpholine-4-carboxamide
CID 18988048

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-4-ium-1-yl(morpholin-4-yl)methanone chloride?
The IUPAC name of 1,4-diazepan-4-ium-1-yl(morpholin-4-yl)methanone chloride (CID 10901031) is 1,4-diazepan-4-ium-1-yl(morpholin-4-yl)methanone chloride.
What is the SMILES notation for 1,4-diazepan-4-ium-1-yl(morpholin-4-yl)methanone chloride?
The canonical SMILES for 1,4-diazepan-4-ium-1-yl(morpholin-4-yl)methanone chloride is O=C(N1CCC[NH2+]CC1)N1CCOCC1.[Cl-].
What is the InChIKey of 1,4-diazepan-4-ium-1-yl(morpholin-4-yl)methanone chloride?
The InChIKey is CXXJGLYULLFVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2.ClH/c14-10(13-6-8-15-9-7-13)12-4-1-2-11-3-5-12;/h11H,1-9H2;1H.
What are the key properties of 1,4-diazepan-4-ium-1-yl(morpholin-4-yl)methanone chloride?
1,4-diazepan-4-ium-1-yl(morpholin-4-yl)methanone chloride has a molecular weight of 249.74 g/mol, XLogP of -4.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-4-ium-1-yl(morpholin-4-yl)methanone chloride is sourced from PubChem (CID 10901031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).