[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(2-methylfuran-3-yl)methanone

C15H25N3O2 — CID 43252022

IUPAC[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(2-methylfuran-3-yl)methanone
SMILESCc1occc1C(=O)N1CCCN(CC(C)CN)CC1
InChIInChI=1S/C15H25N3O2/c1-12(10-16)11-17-5-3-6-18(8-7-17)15(19)14-4-9-20-13(14)2/h4,9,12H,3,5-8,10-11,16H2,1-2H3
InChIKeyXQHUSYIKRVVJNS-UHFFFAOYSA-N
MW279.38 g/mol
LogP1.33
Rot. Bonds4

About [4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(2-methylfuran-3-yl)methanone

[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(2-methylfuran-3-yl)methanone (PubChem CID 43252022) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is [4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(2-methylfuran-3-yl)methanone.

Molecular Properties

Compound Name[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(2-methylfuran-3-yl)methanone
PubChem CID43252022
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(2-methylfuran-3-yl)methanone
SMILESCc1occc1C(=O)N1CCCN(CC(C)CN)CC1
InChIInChI=1S/C15H25N3O2/c1-12(10-16)11-17-5-3-6-18(8-7-17)15(19)14-4-9-20-13(14)2/h4,9,12H,3,5-8,10-11,16H2,1-2H3
InChIKeyXQHUSYIKRVVJNS-UHFFFAOYSA-N
XLogP1.33
TPSA62.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(2-methylfuran-3-yl)methanone?
The IUPAC name of [4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(2-methylfuran-3-yl)methanone (CID 43252022) is [4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(2-methylfuran-3-yl)methanone.
What is the SMILES notation for [4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(2-methylfuran-3-yl)methanone?
The canonical SMILES for [4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(2-methylfuran-3-yl)methanone is Cc1occc1C(=O)N1CCCN(CC(C)CN)CC1.
What is the InChIKey of [4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(2-methylfuran-3-yl)methanone?
The InChIKey is XQHUSYIKRVVJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-12(10-16)11-17-5-3-6-18(8-7-17)15(19)14-4-9-20-13(14)2/h4,9,12H,3,5-8,10-11,16H2,1-2H3.
What are the key properties of [4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(2-methylfuran-3-yl)methanone?
[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(2-methylfuran-3-yl)methanone has a molecular weight of 279.38 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(2-methylfuran-3-yl)methanone is sourced from PubChem (CID 43252022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).