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

C24H31N3O3 — CID 24856014

IUPAC(4-cyclopropyl-1,4-diazepan-1-yl)-[4-(3-methoxyphenoxy)-3-(methylaminomethyl)phenyl]methanone
SMILESCNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1cccc(OC)c1
InChIInChI=1S/C24H31N3O3/c1-25-17-19-15-18(7-10-23(19)30-22-6-3-5-21(16-22)29-2)24(28)27-12-4-11-26(13-14-27)20-8-9-20/h3,5-7,10,15-16,20,25H,4,8-9,11-14,17H2,1-2H3
InChIKeyDIKWOUATAGYMJW-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.52
Rot. Bonds7

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

(4-cyclopropyl-1,4-diazepan-1-yl)-[4-(3-methoxyphenoxy)-3-(methylaminomethyl)phenyl]methanone (PubChem CID 24856014) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is (4-cyclopropyl-1,4-diazepan-1-yl)-[4-(3-methoxyphenoxy)-3-(methylaminomethyl)phenyl]methanone.

Molecular Properties

Compound Name(4-cyclopropyl-1,4-diazepan-1-yl)-[4-(3-methoxyphenoxy)-3-(methylaminomethyl)phenyl]methanone
PubChem CID24856014
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name(4-cyclopropyl-1,4-diazepan-1-yl)-[4-(3-methoxyphenoxy)-3-(methylaminomethyl)phenyl]methanone
SMILESCNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1cccc(OC)c1
InChIInChI=1S/C24H31N3O3/c1-25-17-19-15-18(7-10-23(19)30-22-6-3-5-21(16-22)29-2)24(28)27-12-4-11-26(13-14-27)20-8-9-20/h3,5-7,10,15-16,20,25H,4,8-9,11-14,17H2,1-2H3
InChIKeyDIKWOUATAGYMJW-UHFFFAOYSA-N
XLogP3.52
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-cyclopropyl-1,4-diazepan-1-yl)-[4-(3-methoxyphenoxy)-3-(methylaminomethyl)phenyl]methanone?
The IUPAC name of (4-cyclopropyl-1,4-diazepan-1-yl)-[4-(3-methoxyphenoxy)-3-(methylaminomethyl)phenyl]methanone (CID 24856014) is (4-cyclopropyl-1,4-diazepan-1-yl)-[4-(3-methoxyphenoxy)-3-(methylaminomethyl)phenyl]methanone.
What is the SMILES notation for (4-cyclopropyl-1,4-diazepan-1-yl)-[4-(3-methoxyphenoxy)-3-(methylaminomethyl)phenyl]methanone?
The canonical SMILES for (4-cyclopropyl-1,4-diazepan-1-yl)-[4-(3-methoxyphenoxy)-3-(methylaminomethyl)phenyl]methanone is CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1cccc(OC)c1.
What is the InChIKey of (4-cyclopropyl-1,4-diazepan-1-yl)-[4-(3-methoxyphenoxy)-3-(methylaminomethyl)phenyl]methanone?
The InChIKey is DIKWOUATAGYMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-25-17-19-15-18(7-10-23(19)30-22-6-3-5-21(16-22)29-2)24(28)27-12-4-11-26(13-14-27)20-8-9-20/h3,5-7,10,15-16,20,25H,4,8-9,11-14,17H2,1-2H3.
What are the key properties of (4-cyclopropyl-1,4-diazepan-1-yl)-[4-(3-methoxyphenoxy)-3-(methylaminomethyl)phenyl]methanone?
(4-cyclopropyl-1,4-diazepan-1-yl)-[4-(3-methoxyphenoxy)-3-(methylaminomethyl)phenyl]methanone has a molecular weight of 409.53 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopropyl-1,4-diazepan-1-yl)-[4-(3-methoxyphenoxy)-3-(methylaminomethyl)phenyl]methanone is sourced from PubChem (CID 24856014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).