methyl 3-[[2-(1,4-diazepan-1-yl)acetyl]-(2-methylpropyl)amino]propanoate

C15H29N3O3 — CID 62837257

IUPACmethyl 3-[[2-(1,4-diazepan-1-yl)acetyl]-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)CN1CCCNCC1
InChIInChI=1S/C15H29N3O3/c1-13(2)11-18(9-5-15(20)21-3)14(19)12-17-8-4-6-16-7-10-17/h13,16H,4-12H2,1-3H3
InChIKeyXZZGQMLGBSUTCB-UHFFFAOYSA-N
MW299.42 g/mol
LogP0.33
Rot. Bonds7

About methyl 3-[[2-(1,4-diazepan-1-yl)acetyl]-(2-methylpropyl)amino]propanoate

methyl 3-[[2-(1,4-diazepan-1-yl)acetyl]-(2-methylpropyl)amino]propanoate (PubChem CID 62837257) has the molecular formula C15H29N3O3 and a molecular weight of 299.42 g/mol. Its IUPAC name is methyl 3-[[2-(1,4-diazepan-1-yl)acetyl]-(2-methylpropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(1,4-diazepan-1-yl)acetyl]-(2-methylpropyl)amino]propanoate
PubChem CID62837257
Molecular FormulaC15H29N3O3
Molecular Weight299.42 g/mol
Exact Mass299.22
IUPAC Namemethyl 3-[[2-(1,4-diazepan-1-yl)acetyl]-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)CN1CCCNCC1
InChIInChI=1S/C15H29N3O3/c1-13(2)11-18(9-5-15(20)21-3)14(19)12-17-8-4-6-16-7-10-17/h13,16H,4-12H2,1-3H3
InChIKeyXZZGQMLGBSUTCB-UHFFFAOYSA-N
XLogP0.33
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-(1,4-diazepan-1-yl)acetyl]-(2-methylpropyl)amino]propanoate with MolForge

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Related Compounds

2-(1,4-diazepan-1-yl)-N-(2-methoxyethyl)-N-(2-methylpropyl)acetamide
CID 62837072
N-(2-methoxyethyl)-N-(2-methylpropyl)-2-piperazin-1-ylacetamide
CID 54944353
N-cyclopropyl-2-(1,4-diazepan-1-yl)-N-(2-methylpropyl)acetamide
CID 62837604
methyl 3-[2-methylpropyl(3-piperidin-4-ylpropanoyl)amino]propanoate
CID 62209865
methyl 4-[methyl-(2-piperazin-1-ylacetyl)amino]butanoate
CID 54944719
methyl 3-[[2-(1,4-diazepan-1-yl)acetyl]amino]propanoate
CID 62837481
2-(1,4-diazepan-1-yl)-N-methyl-N-(3-methylbutan-2-yl)acetamide
CID 62839862
2-(1,4-diazepan-1-yl)-N-ethyl-N-propan-2-ylacetamide
CID 62838070
2-(1,4-diazepan-1-yl)-N-(2-hydroxypropyl)-N-methylacetamide
CID 62832566
methyl 3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]-(2-methylpropyl)amino]propanoate
CID 55891032
2-(1,4-diazepan-1-yl)-N,N-di(propan-2-yl)acetamide;hydrochloride
CID 119906169
methyl 3-[[2-(cyclopentylamino)acetyl]-(2-methylpropyl)amino]propanoate
CID 60947713

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(1,4-diazepan-1-yl)acetyl]-(2-methylpropyl)amino]propanoate?
The IUPAC name of methyl 3-[[2-(1,4-diazepan-1-yl)acetyl]-(2-methylpropyl)amino]propanoate (CID 62837257) is methyl 3-[[2-(1,4-diazepan-1-yl)acetyl]-(2-methylpropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[[2-(1,4-diazepan-1-yl)acetyl]-(2-methylpropyl)amino]propanoate?
The canonical SMILES for methyl 3-[[2-(1,4-diazepan-1-yl)acetyl]-(2-methylpropyl)amino]propanoate is COC(=O)CCN(CC(C)C)C(=O)CN1CCCNCC1.
What is the InChIKey of methyl 3-[[2-(1,4-diazepan-1-yl)acetyl]-(2-methylpropyl)amino]propanoate?
The InChIKey is XZZGQMLGBSUTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O3/c1-13(2)11-18(9-5-15(20)21-3)14(19)12-17-8-4-6-16-7-10-17/h13,16H,4-12H2,1-3H3.
What are the key properties of methyl 3-[[2-(1,4-diazepan-1-yl)acetyl]-(2-methylpropyl)amino]propanoate?
methyl 3-[[2-(1,4-diazepan-1-yl)acetyl]-(2-methylpropyl)amino]propanoate has a molecular weight of 299.42 g/mol, XLogP of 0.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(1,4-diazepan-1-yl)acetyl]-(2-methylpropyl)amino]propanoate is sourced from PubChem (CID 62837257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).