1-[2-(aminomethyl)pentanoyl]-1,4-diazepan-5-one

C11H21N3O2 — CID 63003245

IUPAC1-[2-(aminomethyl)pentanoyl]-1,4-diazepan-5-one
SMILESCCCC(CN)C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C11H21N3O2/c1-2-3-9(8-12)11(16)14-6-4-10(15)13-5-7-14/h9H,2-8,12H2,1H3,(H,13,15)
InChIKeySAYAVVFCDVJDAY-UHFFFAOYSA-N
MW227.31 g/mol
LogP-0.29
Rot. Bonds4

About 1-[2-(aminomethyl)pentanoyl]-1,4-diazepan-5-one

1-[2-(aminomethyl)pentanoyl]-1,4-diazepan-5-one (PubChem CID 63003245) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pentanoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)pentanoyl]-1,4-diazepan-5-one
PubChem CID63003245
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Name1-[2-(aminomethyl)pentanoyl]-1,4-diazepan-5-one
SMILESCCCC(CN)C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C11H21N3O2/c1-2-3-9(8-12)11(16)14-6-4-10(15)13-5-7-14/h9H,2-8,12H2,1H3,(H,13,15)
InChIKeySAYAVVFCDVJDAY-UHFFFAOYSA-N
XLogP-0.29
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pentanoyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2-(aminomethyl)pentanoyl]-1,4-diazepan-5-one (CID 63003245) is 1-[2-(aminomethyl)pentanoyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-(aminomethyl)pentanoyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-(aminomethyl)pentanoyl]-1,4-diazepan-5-one is CCCC(CN)C(=O)N1CCNC(=O)CC1.
What is the InChIKey of 1-[2-(aminomethyl)pentanoyl]-1,4-diazepan-5-one?
The InChIKey is SAYAVVFCDVJDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-2-3-9(8-12)11(16)14-6-4-10(15)13-5-7-14/h9H,2-8,12H2,1H3,(H,13,15).
What are the key properties of 1-[2-(aminomethyl)pentanoyl]-1,4-diazepan-5-one?
1-[2-(aminomethyl)pentanoyl]-1,4-diazepan-5-one has a molecular weight of 227.31 g/mol, XLogP of -0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)pentanoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 63003245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).