(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-phenoxyphenyl]methanone

C23H29N3O2 — CID 24855949

IUPAC(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-phenoxyphenyl]methanone
SMILESCNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccccc1
InChIInChI=1S/C23H29N3O2/c1-24-17-19-16-18(8-11-22(19)28-21-6-3-2-4-7-21)23(27)26-13-5-12-25(14-15-26)20-9-10-20/h2-4,6-8,11,16,20,24H,5,9-10,12-15,17H2,1H3
InChIKeyZRHGDWMRFCDZHY-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.51
Rot. Bonds6

About (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-phenoxyphenyl]methanone

(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-phenoxyphenyl]methanone (PubChem CID 24855949) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-phenoxyphenyl]methanone.

Molecular Properties

Compound Name(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-phenoxyphenyl]methanone
PubChem CID24855949
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-phenoxyphenyl]methanone
SMILESCNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccccc1
InChIInChI=1S/C23H29N3O2/c1-24-17-19-16-18(8-11-22(19)28-21-6-3-2-4-7-21)23(27)26-13-5-12-25(14-15-26)20-9-10-20/h2-4,6-8,11,16,20,24H,5,9-10,12-15,17H2,1H3
InChIKeyZRHGDWMRFCDZHY-UHFFFAOYSA-N
XLogP3.51
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-phenoxyphenyl]methanone with MolForge

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Related Compounds

N-[3-(dimethylamino)propyl]-2-phenoxybenzamide
CID 1928169
2-{[3-(Piperazin-1-ylcarbonyl)phenyl]methoxy}benzamide
CID 25218485
(4-Cyclopropyl-[1,4]diazepan-1-yl)-[4-(3,4-dichloro-phenoxy)-3-methylaminomethyl-phenyl]-methanone
CID 24855884
(4-Cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]methanone
CID 24855886
(4-Cyclopropyl-1,4-diazepan-1-yl)-[4-(3-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone
CID 24855918
(4-Cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]methanone
CID 24855952
(4-Cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]methanone
CID 24855953
[4-(3-Chloro-4-fluorophenoxy)-3-(methylaminomethyl)phenyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone
CID 24855979
[4-(4-Chloro-2-fluorophenoxy)-3-(methylaminomethyl)phenyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone
CID 24855980
4-[4-(4-Cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile
CID 24855981
3-[4-(4-Cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile
CID 24856010
(4-Cyclopropyl-1,4-diazepan-1-yl)-[4-(4-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone
CID 24856012

Frequently Asked Questions

What is the IUPAC name of (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-phenoxyphenyl]methanone?
The IUPAC name of (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-phenoxyphenyl]methanone (CID 24855949) is (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-phenoxyphenyl]methanone.
What is the SMILES notation for (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-phenoxyphenyl]methanone?
The canonical SMILES for (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-phenoxyphenyl]methanone is CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccccc1.
What is the InChIKey of (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-phenoxyphenyl]methanone?
The InChIKey is ZRHGDWMRFCDZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-24-17-19-16-18(8-11-22(19)28-21-6-3-2-4-7-21)23(27)26-13-5-12-25(14-15-26)20-9-10-20/h2-4,6-8,11,16,20,24H,5,9-10,12-15,17H2,1H3.
What are the key properties of (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-phenoxyphenyl]methanone?
(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-phenoxyphenyl]methanone has a molecular weight of 379.50 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-phenoxyphenyl]methanone is sourced from PubChem (CID 24855949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).