(2-methoxyphenyl)-[2-(2-methylpropyl)-1,4-diazepan-1-yl]methanone

C17H26N2O2 — CID 82250775

IUPAC(2-methoxyphenyl)-[2-(2-methylpropyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccccc1C(=O)N1CCCNCC1CC(C)C
InChIInChI=1S/C17H26N2O2/c1-13(2)11-14-12-18-9-6-10-19(14)17(20)15-7-4-5-8-16(15)21-3/h4-5,7-8,13-14,18H,6,9-12H2,1-3H3
InChIKeyZOGMMPAFSMIDPX-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.55
Rot. Bonds4

About (2-methoxyphenyl)-[2-(2-methylpropyl)-1,4-diazepan-1-yl]methanone

(2-methoxyphenyl)-[2-(2-methylpropyl)-1,4-diazepan-1-yl]methanone (PubChem CID 82250775) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is (2-methoxyphenyl)-[2-(2-methylpropyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-methoxyphenyl)-[2-(2-methylpropyl)-1,4-diazepan-1-yl]methanone
PubChem CID82250775
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name(2-methoxyphenyl)-[2-(2-methylpropyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccccc1C(=O)N1CCCNCC1CC(C)C
InChIInChI=1S/C17H26N2O2/c1-13(2)11-14-12-18-9-6-10-19(14)17(20)15-7-4-5-8-16(15)21-3/h4-5,7-8,13-14,18H,6,9-12H2,1-3H3
InChIKeyZOGMMPAFSMIDPX-UHFFFAOYSA-N
XLogP2.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-methoxyphenyl)-(2-propan-2-ylpiperazin-1-yl)methanone
CID 82246394
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 28706937
(2-methoxyphenyl)-[2-(sulfanylmethyl)pyrrolidin-1-yl]methanone
CID 20623537
(2-methoxyphenyl)-[(2R)-2-(sulfanylmethyl)pyrrolidin-1-yl]methanone
CID 59949488
(2-methoxyphenyl)-[2-(pyridin-2-yloxymethyl)piperazin-1-yl]methanone
CID 91561336
(4S)-5-(2-methoxybenzoyl)-10-methyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 155990915
(2-methoxyphenyl)-[(2R)-2-phenylpiperazin-1-yl]methanone
CID 95001107
(2-methoxyphenyl)-[3-(2-methylpropyl)piperazin-1-yl]methanone
CID 82248431
[2-(2-aminoethyl)piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 63755191
[2-(4-fluorophenyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 50747061
(2-methoxyphenyl)-(2-propan-2-ylaziridin-1-yl)methanone
CID 139985368
(2-chlorophenyl)-(2-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 82249160

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl)-[2-(2-methylpropyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-methoxyphenyl)-[2-(2-methylpropyl)-1,4-diazepan-1-yl]methanone (CID 82250775) is (2-methoxyphenyl)-[2-(2-methylpropyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-methoxyphenyl)-[2-(2-methylpropyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-methoxyphenyl)-[2-(2-methylpropyl)-1,4-diazepan-1-yl]methanone is COc1ccccc1C(=O)N1CCCNCC1CC(C)C.
What is the InChIKey of (2-methoxyphenyl)-[2-(2-methylpropyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is ZOGMMPAFSMIDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-13(2)11-14-12-18-9-6-10-19(14)17(20)15-7-4-5-8-16(15)21-3/h4-5,7-8,13-14,18H,6,9-12H2,1-3H3.
What are the key properties of (2-methoxyphenyl)-[2-(2-methylpropyl)-1,4-diazepan-1-yl]methanone?
(2-methoxyphenyl)-[2-(2-methylpropyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 290.41 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl)-[2-(2-methylpropyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 82250775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).