(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-yloxyphenyl]methanone

C22H28N4O2 — CID 24856103

IUPAC(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-yloxyphenyl]methanone
SMILESCNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccccn1
InChIInChI=1S/C22H28N4O2/c1-23-16-18-15-17(6-9-20(18)28-21-5-2-3-10-24-21)22(27)26-12-4-11-25(13-14-26)19-7-8-19/h2-3,5-6,9-10,15,19,23H,4,7-8,11-14,16H2,1H3
InChIKeyNTCDZWFHVBSFMK-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.90
Rot. Bonds6

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

(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-yloxyphenyl]methanone (PubChem CID 24856103) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-yloxyphenyl]methanone.

Molecular Properties

Compound Name(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-yloxyphenyl]methanone
PubChem CID24856103
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-yloxyphenyl]methanone
SMILESCNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccccn1
InChIInChI=1S/C22H28N4O2/c1-23-16-18-15-17(6-9-20(18)28-21-5-2-3-10-24-21)22(27)26-12-4-11-25(13-14-26)19-7-8-19/h2-3,5-6,9-10,15,19,23H,4,7-8,11-14,16H2,1H3
InChIKeyNTCDZWFHVBSFMK-UHFFFAOYSA-N
XLogP2.90
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-yloxyphenyl]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
(4-cyclopropyl-1,4-diazepan-1-yl)-[4-(2,3-dichlorophenoxy)-3-(methylaminomethyl)phenyl]methanone
CID 24856079
(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-ylsulfanylphenyl]methanone
CID 24856083
3-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile
CID 24856010
(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)-[6-(2-fluorophenoxy)-3-pyridinyl]methanone
CID 24771472
(4-cyclopropyl-1,4-diazepan-1-yl)-[6-(3-fluorophenoxy)-3-pyridinyl]methanone
CID 24771522
[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-quinolin-6-ylmethanone
CID 70774943
[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-quinoxalin-6-ylmethanone
CID 91836378
(4-cyclopropylpiperazin-1-yl)-naphthalen-2-ylmethanone
CID 35280934

Frequently Asked Questions

What is the IUPAC name of (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-yloxyphenyl]methanone?
The IUPAC name of (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-yloxyphenyl]methanone (CID 24856103) is (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-yloxyphenyl]methanone.
What is the SMILES notation for (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-yloxyphenyl]methanone?
The canonical SMILES for (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-yloxyphenyl]methanone is CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccccn1.
What is the InChIKey of (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-yloxyphenyl]methanone?
The InChIKey is NTCDZWFHVBSFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-23-16-18-15-17(6-9-20(18)28-21-5-2-3-10-24-21)22(27)26-12-4-11-25(13-14-26)19-7-8-19/h2-3,5-6,9-10,15,19,23H,4,7-8,11-14,16H2,1H3.
What are the key properties of (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-yloxyphenyl]methanone?
(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-yloxyphenyl]methanone has a molecular weight of 380.49 g/mol, XLogP of 2.90, 6 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)-[3-(methylaminomethyl)-4-pyridin-2-yloxyphenyl]methanone is sourced from PubChem (CID 24856103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).