(3,4-diaminophenyl)-[4-(3-morpholin-3-ylpropoxy)phenyl]methanone

C20H25N3O3 — CID 21451795

IUPAC(3,4-diaminophenyl)-[4-(3-morpholin-3-ylpropoxy)phenyl]methanone
SMILESNc1ccc(C(=O)c2ccc(OCCCC3COCCN3)cc2)cc1N
InChIInChI=1S/C20H25N3O3/c21-18-8-5-15(12-19(18)22)20(24)14-3-6-17(7-4-14)26-10-1-2-16-13-25-11-9-23-16/h3-8,12,16,23H,1-2,9-11,13,21-22H2
InChIKeyGLSNQHSQSWQZNE-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.23
Rot. Bonds7

About (3,4-diaminophenyl)-[4-(3-morpholin-3-ylpropoxy)phenyl]methanone

(3,4-diaminophenyl)-[4-(3-morpholin-3-ylpropoxy)phenyl]methanone (PubChem CID 21451795) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (3,4-diaminophenyl)-[4-(3-morpholin-3-ylpropoxy)phenyl]methanone.

Molecular Properties

Compound Name(3,4-diaminophenyl)-[4-(3-morpholin-3-ylpropoxy)phenyl]methanone
PubChem CID21451795
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(3,4-diaminophenyl)-[4-(3-morpholin-3-ylpropoxy)phenyl]methanone
SMILESNc1ccc(C(=O)c2ccc(OCCCC3COCCN3)cc2)cc1N
InChIInChI=1S/C20H25N3O3/c21-18-8-5-15(12-19(18)22)20(24)14-3-6-17(7-4-14)26-10-1-2-16-13-25-11-9-23-16/h3-8,12,16,23H,1-2,9-11,13,21-22H2
InChIKeyGLSNQHSQSWQZNE-UHFFFAOYSA-N
XLogP2.23
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(3-morpholin-3-ylpropoxy)phenoxy]benzene-1,2-diamine
CID 21451805
(3,4-diaminophenyl)-[3-(3-piperidin-3-ylpropoxy)phenyl]methanone
CID 54434751
(4-fluorophenyl)-[4-(2-piperidin-2-ylethoxy)phenyl]methanone;hydrochloride
CID 70091402
(3,4-diaminophenyl)-[3-(4-morpholin-4-ylbutoxy)phenyl]methanone
CID 21451803
1-(6-methoxynaphthalen-2-yl)-2-morpholin-3-ylethanone
CID 81469263
(3-amino-4-methylphenyl)-(4-propoxyphenyl)methanone
CID 116550966
4-(2-piperidin-2-ylethoxy)benzamide
CID 43150005
2-[(3R)-morpholin-3-yl]-1-phenylethanone
CID 95396636
2-morpholin-3-yl-1-phenylethanone
CID 14753828
N-(2-hydroxy-4-methoxyphenyl)-2-morpholin-3-ylacetamide
CID 102695154
N-[3-(4-fluorophenoxy)propyl]morpholine-3-carboxamide
CID 119757179
4-[2-[(2S)-piperidin-2-yl]ethoxy]benzoic acid
CID 94751423

Frequently Asked Questions

What is the IUPAC name of (3,4-diaminophenyl)-[4-(3-morpholin-3-ylpropoxy)phenyl]methanone?
The IUPAC name of (3,4-diaminophenyl)-[4-(3-morpholin-3-ylpropoxy)phenyl]methanone (CID 21451795) is (3,4-diaminophenyl)-[4-(3-morpholin-3-ylpropoxy)phenyl]methanone.
What is the SMILES notation for (3,4-diaminophenyl)-[4-(3-morpholin-3-ylpropoxy)phenyl]methanone?
The canonical SMILES for (3,4-diaminophenyl)-[4-(3-morpholin-3-ylpropoxy)phenyl]methanone is Nc1ccc(C(=O)c2ccc(OCCCC3COCCN3)cc2)cc1N.
What is the InChIKey of (3,4-diaminophenyl)-[4-(3-morpholin-3-ylpropoxy)phenyl]methanone?
The InChIKey is GLSNQHSQSWQZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c21-18-8-5-15(12-19(18)22)20(24)14-3-6-17(7-4-14)26-10-1-2-16-13-25-11-9-23-16/h3-8,12,16,23H,1-2,9-11,13,21-22H2.
What are the key properties of (3,4-diaminophenyl)-[4-(3-morpholin-3-ylpropoxy)phenyl]methanone?
(3,4-diaminophenyl)-[4-(3-morpholin-3-ylpropoxy)phenyl]methanone has a molecular weight of 355.44 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diaminophenyl)-[4-(3-morpholin-3-ylpropoxy)phenyl]methanone is sourced from PubChem (CID 21451795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).