2-(aminomethyl)-3-methyl-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one

C14H27N3O2 — CID 65227122

IUPAC2-(aminomethyl)-3-methyl-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one
SMILESCCC(=O)N1CCCN(C(=O)C(CN)C(C)C)CC1
InChIInChI=1S/C14H27N3O2/c1-4-13(18)16-6-5-7-17(9-8-16)14(19)12(10-15)11(2)3/h11-12H,4-10,15H2,1-3H3
InChIKeyVWDPBWMTTOPBBC-UHFFFAOYSA-N
MW269.39 g/mol
LogP0.69
Rot. Bonds4

About 2-(aminomethyl)-3-methyl-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one

2-(aminomethyl)-3-methyl-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one (PubChem CID 65227122) has the molecular formula C14H27N3O2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 2-(aminomethyl)-3-methyl-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-3-methyl-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one
PubChem CID65227122
Molecular FormulaC14H27N3O2
Molecular Weight269.39 g/mol
Exact Mass269.21
IUPAC Name2-(aminomethyl)-3-methyl-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one
SMILESCCC(=O)N1CCCN(C(=O)C(CN)C(C)C)CC1
InChIInChI=1S/C14H27N3O2/c1-4-13(18)16-6-5-7-17(9-8-16)14(19)12(10-15)11(2)3/h11-12H,4-10,15H2,1-3H3
InChIKeyVWDPBWMTTOPBBC-UHFFFAOYSA-N
XLogP0.69
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
CID 61072901
2-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
CID 61041301
2-(aminomethyl)-3-methyl-1-(4-methylazepan-1-yl)butan-1-one
CID 63622833
1-(4-propanoyl-1,4-diazocan-1-yl)propan-1-one
CID 146415893
3-[4-[2-(aminomethyl)-3-methylbutanoyl]piperazin-1-yl]propanoic acid
CID 65228752
2-amino-N-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]acetamide
CID 54916224
1-[2-(aminomethyl)-3-methylbutanoyl]-4-ethylpiperidine-4-carboxylic acid
CID 65228007
1-(azepan-1-yl)propan-1-one
CID 3613534
N-[1-[2-(aminomethyl)-3-methylbutanoyl]piperidin-4-yl]cyclopropanecarboxamide
CID 65227239
ethene;1-pyrrolidin-1-ylpropan-1-one
CID 158024233
methane;bis(1-piperidin-1-ylpropan-1-one);1-pyrrolidin-1-ylpropan-1-one
CID 158630764
1-[4-(2,4-dimethylpentan-3-yl)piperazin-1-yl]propan-1-one
CID 140968598

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-methyl-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one?
The IUPAC name of 2-(aminomethyl)-3-methyl-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one (CID 65227122) is 2-(aminomethyl)-3-methyl-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one.
What is the SMILES notation for 2-(aminomethyl)-3-methyl-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one?
The canonical SMILES for 2-(aminomethyl)-3-methyl-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one is CCC(=O)N1CCCN(C(=O)C(CN)C(C)C)CC1.
What is the InChIKey of 2-(aminomethyl)-3-methyl-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one?
The InChIKey is VWDPBWMTTOPBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2/c1-4-13(18)16-6-5-7-17(9-8-16)14(19)12(10-15)11(2)3/h11-12H,4-10,15H2,1-3H3.
What are the key properties of 2-(aminomethyl)-3-methyl-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one?
2-(aminomethyl)-3-methyl-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one has a molecular weight of 269.39 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-methyl-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one is sourced from PubChem (CID 65227122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).