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

C21H27N3O3 — CID 21451803

IUPAC(3,4-diaminophenyl)-[3-(4-morpholin-4-ylbutoxy)phenyl]methanone
SMILESNc1ccc(C(=O)c2cccc(OCCCCN3CCOCC3)c2)cc1N
InChIInChI=1S/C21H27N3O3/c22-19-7-6-17(15-20(19)23)21(25)16-4-3-5-18(14-16)27-11-2-1-8-24-9-12-26-13-10-24/h3-7,14-15H,1-2,8-13,22-23H2
InChIKeyDDFHFRRPGGFOGB-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.57
Rot. Bonds8

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

(3,4-diaminophenyl)-[3-(4-morpholin-4-ylbutoxy)phenyl]methanone (PubChem CID 21451803) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is (3,4-diaminophenyl)-[3-(4-morpholin-4-ylbutoxy)phenyl]methanone.

Molecular Properties

Compound Name(3,4-diaminophenyl)-[3-(4-morpholin-4-ylbutoxy)phenyl]methanone
PubChem CID21451803
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name(3,4-diaminophenyl)-[3-(4-morpholin-4-ylbutoxy)phenyl]methanone
SMILESNc1ccc(C(=O)c2cccc(OCCCCN3CCOCC3)c2)cc1N
InChIInChI=1S/C21H27N3O3/c22-19-7-6-17(15-20(19)23)21(25)16-4-3-5-18(14-16)27-11-2-1-8-24-9-12-26-13-10-24/h3-7,14-15H,1-2,8-13,22-23H2
InChIKeyDDFHFRRPGGFOGB-UHFFFAOYSA-N
XLogP2.57
TPSA90.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.57
H-Bond Donors ≤ 52
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

3-[3-(1,4-oxazepan-4-yl)propoxy]benzoic acid
CID 63075111
4-[3-(3-iodophenoxy)propyl]morpholine
CID 47520354
[4-(2-morpholin-4-ylethoxy)phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 70473463
3-[3-(2,2-dimethylmorpholin-4-yl)propoxy]benzoic acid
CID 63068123
3-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide
CID 62988863
(NE)-N-[1-[3-(2-morpholin-4-ylethoxy)phenyl]ethylidene]hydroxylamine
CID 43186630
4-(3-morpholin-4-ylpropoxy)-2-nitroaniline
CID 142691529
4-[[3-(2-morpholin-4-ylethoxy)phenyl]methoxy]benzoic acid
CID 68727410
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
4-(2-morpholin-4-ylethoxy)benzamide
CID 35813066
4-[2-(3-butoxyphenoxy)ethyl]morpholine
CID 2993436
[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 70195581

Frequently Asked Questions

What is the IUPAC name of (3,4-diaminophenyl)-[3-(4-morpholin-4-ylbutoxy)phenyl]methanone?
The IUPAC name of (3,4-diaminophenyl)-[3-(4-morpholin-4-ylbutoxy)phenyl]methanone (CID 21451803) is (3,4-diaminophenyl)-[3-(4-morpholin-4-ylbutoxy)phenyl]methanone.
What is the SMILES notation for (3,4-diaminophenyl)-[3-(4-morpholin-4-ylbutoxy)phenyl]methanone?
The canonical SMILES for (3,4-diaminophenyl)-[3-(4-morpholin-4-ylbutoxy)phenyl]methanone is Nc1ccc(C(=O)c2cccc(OCCCCN3CCOCC3)c2)cc1N.
What is the InChIKey of (3,4-diaminophenyl)-[3-(4-morpholin-4-ylbutoxy)phenyl]methanone?
The InChIKey is DDFHFRRPGGFOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c22-19-7-6-17(15-20(19)23)21(25)16-4-3-5-18(14-16)27-11-2-1-8-24-9-12-26-13-10-24/h3-7,14-15H,1-2,8-13,22-23H2.
What are the key properties of (3,4-diaminophenyl)-[3-(4-morpholin-4-ylbutoxy)phenyl]methanone?
(3,4-diaminophenyl)-[3-(4-morpholin-4-ylbutoxy)phenyl]methanone has a molecular weight of 369.47 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diaminophenyl)-[3-(4-morpholin-4-ylbutoxy)phenyl]methanone is sourced from PubChem (CID 21451803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).