(3,4-diaminophenyl)-[4-(2-morpholin-2-ylbutan-2-yloxy)phenyl]methanone

C21H27N3O3 — CID 54190454

IUPAC(3,4-diaminophenyl)-[4-(2-morpholin-2-ylbutan-2-yloxy)phenyl]methanone
SMILESCCC(C)(Oc1ccc(C(=O)c2ccc(N)c(N)c2)cc1)C1CNCCO1
InChIInChI=1S/C21H27N3O3/c1-3-21(2,19-13-24-10-11-26-19)27-16-7-4-14(5-8-16)20(25)15-6-9-17(22)18(23)12-15/h4-9,12,19,24H,3,10-11,13,22-23H2,1-2H3
InChIKeyPIDIELLMHKRZKK-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.62
Rot. Bonds6

About (3,4-diaminophenyl)-[4-(2-morpholin-2-ylbutan-2-yloxy)phenyl]methanone

(3,4-diaminophenyl)-[4-(2-morpholin-2-ylbutan-2-yloxy)phenyl]methanone (PubChem CID 54190454) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is (3,4-diaminophenyl)-[4-(2-morpholin-2-ylbutan-2-yloxy)phenyl]methanone.

Molecular Properties

Compound Name(3,4-diaminophenyl)-[4-(2-morpholin-2-ylbutan-2-yloxy)phenyl]methanone
PubChem CID54190454
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name(3,4-diaminophenyl)-[4-(2-morpholin-2-ylbutan-2-yloxy)phenyl]methanone
SMILESCCC(C)(Oc1ccc(C(=O)c2ccc(N)c(N)c2)cc1)C1CNCCO1
InChIInChI=1S/C21H27N3O3/c1-3-21(2,19-13-24-10-11-26-19)27-16-7-4-14(5-8-16)20(25)15-6-9-17(22)18(23)12-15/h4-9,12,19,24H,3,10-11,13,22-23H2,1-2H3
InChIKeyPIDIELLMHKRZKK-UHFFFAOYSA-N
XLogP2.62
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3,4-diaminophenyl)-[3-(2-morpholin-2-ylpropoxy)phenyl]methanone
CID 21451424
2-[(3-benzoylphenyl)methyl]-2-morpholin-2-yl-1-phenylbutan-1-one
CID 174632668
1-[4-(2-bromoethoxy)phenyl]-2-methyl-2-morpholin-2-ylpropan-1-one
CID 175227681
(3,4-diaminophenyl)-[2-(1-morpholin-2-ylpropan-2-yloxy)phenyl]methanone
CID 21451538
(3,4-diaminophenyl)-[4-(3-morpholin-3-ylpropoxy)phenyl]methanone
CID 21451795
(4-ethoxyphenyl)-morpholin-2-ylmethanone
CID 116561587
ethyl 4-(morpholin-2-ylmethoxy)benzoate
CID 19983185
morpholin-2-yl-(4-propoxyphenyl)methanone
CID 116561682
ethyl 4-[(2S)-morpholin-2-yl]benzoate
CID 167721608
(3,4-diaminophenyl)-[4-[2-(diethylamino)propoxy]phenyl]methanone
CID 21451825
(3,4-diaminophenyl)-[3-(3-piperidin-3-ylpropoxy)phenyl]methanone
CID 54434751
2,3-dimethyl-3-morpholin-2-ylbutan-2-amine
CID 146666879

Frequently Asked Questions

What is the IUPAC name of (3,4-diaminophenyl)-[4-(2-morpholin-2-ylbutan-2-yloxy)phenyl]methanone?
The IUPAC name of (3,4-diaminophenyl)-[4-(2-morpholin-2-ylbutan-2-yloxy)phenyl]methanone (CID 54190454) is (3,4-diaminophenyl)-[4-(2-morpholin-2-ylbutan-2-yloxy)phenyl]methanone.
What is the SMILES notation for (3,4-diaminophenyl)-[4-(2-morpholin-2-ylbutan-2-yloxy)phenyl]methanone?
The canonical SMILES for (3,4-diaminophenyl)-[4-(2-morpholin-2-ylbutan-2-yloxy)phenyl]methanone is CCC(C)(Oc1ccc(C(=O)c2ccc(N)c(N)c2)cc1)C1CNCCO1.
What is the InChIKey of (3,4-diaminophenyl)-[4-(2-morpholin-2-ylbutan-2-yloxy)phenyl]methanone?
The InChIKey is PIDIELLMHKRZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-3-21(2,19-13-24-10-11-26-19)27-16-7-4-14(5-8-16)20(25)15-6-9-17(22)18(23)12-15/h4-9,12,19,24H,3,10-11,13,22-23H2,1-2H3.
What are the key properties of (3,4-diaminophenyl)-[4-(2-morpholin-2-ylbutan-2-yloxy)phenyl]methanone?
(3,4-diaminophenyl)-[4-(2-morpholin-2-ylbutan-2-yloxy)phenyl]methanone has a molecular weight of 369.47 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diaminophenyl)-[4-(2-morpholin-2-ylbutan-2-yloxy)phenyl]methanone is sourced from PubChem (CID 54190454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).