(4-cyclopropyl-1,4-diazepan-1-yl)-[4-(2,3-dichlorophenoxy)-3-(methylaminomethyl)phenyl]methanone

C23H27Cl2N3O2 — CID 24856079

IUPAC(4-cyclopropyl-1,4-diazepan-1-yl)-[4-(2,3-dichlorophenoxy)-3-(methylaminomethyl)phenyl]methanone
SMILESCNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1cccc(Cl)c1Cl
InChIInChI=1S/C23H27Cl2N3O2/c1-26-15-17-14-16(6-9-20(17)30-21-5-2-4-19(24)22(21)25)23(29)28-11-3-10-27(12-13-28)18-7-8-18/h2,4-6,9,14,18,26H,3,7-8,10-13,15H2,1H3
InChIKeyRWTPCDGKWMQRGA-UHFFFAOYSA-N
MW448.39 g/mol
LogP4.82
Rot. Bonds6

About (4-cyclopropyl-1,4-diazepan-1-yl)-[4-(2,3-dichlorophenoxy)-3-(methylaminomethyl)phenyl]methanone

(4-cyclopropyl-1,4-diazepan-1-yl)-[4-(2,3-dichlorophenoxy)-3-(methylaminomethyl)phenyl]methanone (PubChem CID 24856079) has the molecular formula C23H27Cl2N3O2 and a molecular weight of 448.39 g/mol. Its IUPAC name is (4-cyclopropyl-1,4-diazepan-1-yl)-[4-(2,3-dichlorophenoxy)-3-(methylaminomethyl)phenyl]methanone.

Molecular Properties

Compound Name(4-cyclopropyl-1,4-diazepan-1-yl)-[4-(2,3-dichlorophenoxy)-3-(methylaminomethyl)phenyl]methanone
PubChem CID24856079
Molecular FormulaC23H27Cl2N3O2
Molecular Weight448.39 g/mol
Exact Mass447.15
IUPAC Name(4-cyclopropyl-1,4-diazepan-1-yl)-[4-(2,3-dichlorophenoxy)-3-(methylaminomethyl)phenyl]methanone
SMILESCNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1cccc(Cl)c1Cl
InChIInChI=1S/C23H27Cl2N3O2/c1-26-15-17-14-16(6-9-20(17)30-21-5-2-4-19(24)22(21)25)23(29)28-11-3-10-27(12-13-28)18-7-8-18/h2,4-6,9,14,18,26H,3,7-8,10-13,15H2,1H3
InChIKeyRWTPCDGKWMQRGA-UHFFFAOYSA-N
XLogP4.82
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-cyclopropyl-1,4-diazepan-1-yl)-[4-(2,3-dichlorophenoxy)-3-(methylaminomethyl)phenyl]methanone with MolForge

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Related Compounds

(4-cyclopropyl-1,4-diazepan-1-yl)-[4-(2-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone
CID 24856108
(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-[2-(trifluoromethoxy)phenoxy]phenyl]methanone
CID 24856046
3-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile
CID 24856010
(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-yloxyphenyl]methanone
CID 24856103
(4-cyclopropylpiperazin-1-yl)-[4-[(3,4-dichlorophenyl)methoxy]-3-(methylaminomethyl)phenyl]methanone
CID 24946138
[4-(4-chlorophenoxy)-3-[(cyclopropylmethylamino)methyl]phenyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone
CID 68979223
(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-ylsulfanylphenyl]methanone
CID 24856083
[4-(2,3-dichlorophenoxy)phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545906
[4-(2,3-dichlorophenoxy)phenyl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119562978
[6-(2,3-dichlorophenoxy)-3-pyridinyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119544234
(4-chlorophenyl)-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;hydrochloride
CID 162320465
(3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 7026509

Frequently Asked Questions

What is the IUPAC name of (4-cyclopropyl-1,4-diazepan-1-yl)-[4-(2,3-dichlorophenoxy)-3-(methylaminomethyl)phenyl]methanone?
The IUPAC name of (4-cyclopropyl-1,4-diazepan-1-yl)-[4-(2,3-dichlorophenoxy)-3-(methylaminomethyl)phenyl]methanone (CID 24856079) is (4-cyclopropyl-1,4-diazepan-1-yl)-[4-(2,3-dichlorophenoxy)-3-(methylaminomethyl)phenyl]methanone.
What is the SMILES notation for (4-cyclopropyl-1,4-diazepan-1-yl)-[4-(2,3-dichlorophenoxy)-3-(methylaminomethyl)phenyl]methanone?
The canonical SMILES for (4-cyclopropyl-1,4-diazepan-1-yl)-[4-(2,3-dichlorophenoxy)-3-(methylaminomethyl)phenyl]methanone is CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1cccc(Cl)c1Cl.
What is the InChIKey of (4-cyclopropyl-1,4-diazepan-1-yl)-[4-(2,3-dichlorophenoxy)-3-(methylaminomethyl)phenyl]methanone?
The InChIKey is RWTPCDGKWMQRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O2/c1-26-15-17-14-16(6-9-20(17)30-21-5-2-4-19(24)22(21)25)23(29)28-11-3-10-27(12-13-28)18-7-8-18/h2,4-6,9,14,18,26H,3,7-8,10-13,15H2,1H3.
What are the key properties of (4-cyclopropyl-1,4-diazepan-1-yl)-[4-(2,3-dichlorophenoxy)-3-(methylaminomethyl)phenyl]methanone?
(4-cyclopropyl-1,4-diazepan-1-yl)-[4-(2,3-dichlorophenoxy)-3-(methylaminomethyl)phenyl]methanone has a molecular weight of 448.39 g/mol, XLogP of 4.82, 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)-[4-(2,3-dichlorophenoxy)-3-(methylaminomethyl)phenyl]methanone is sourced from PubChem (CID 24856079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).