2-amino-N-[1-(N'-methylcarbamimidoyl)-2-(6-oxoheptoxy)piperidin-3-yl]propanamide

C17H33N5O3 — CID 20591902

IUPAC2-amino-N-[1-(N'-methylcarbamimidoyl)-2-(6-oxoheptoxy)piperidin-3-yl]propanamide
SMILESC/N=C(\N)N1CCCC(NC(=O)C(C)N)C1OCCCCCC(C)=O
InChIInChI=1S/C17H33N5O3/c1-12(23)8-5-4-6-11-25-16-14(21-15(24)13(2)18)9-7-10-22(16)17(19)20-3/h13-14,16H,4-11,18H2,1-3H3,(H2,19,20)(H,21,24)
InChIKeySMTZEEHSVOQYIU-UHFFFAOYSA-N
MW355.48 g/mol
LogP0.35
Rot. Bonds9

About 2-amino-N-[1-(N'-methylcarbamimidoyl)-2-(6-oxoheptoxy)piperidin-3-yl]propanamide

2-amino-N-[1-(N'-methylcarbamimidoyl)-2-(6-oxoheptoxy)piperidin-3-yl]propanamide (PubChem CID 20591902) has the molecular formula C17H33N5O3 and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-amino-N-[1-(N'-methylcarbamimidoyl)-2-(6-oxoheptoxy)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name2-amino-N-[1-(N'-methylcarbamimidoyl)-2-(6-oxoheptoxy)piperidin-3-yl]propanamide
PubChem CID20591902
Molecular FormulaC17H33N5O3
Molecular Weight355.48 g/mol
Exact Mass355.26
IUPAC Name2-amino-N-[1-(N'-methylcarbamimidoyl)-2-(6-oxoheptoxy)piperidin-3-yl]propanamide
SMILESC/N=C(\N)N1CCCC(NC(=O)C(C)N)C1OCCCCCC(C)=O
InChIInChI=1S/C17H33N5O3/c1-12(23)8-5-4-6-11-25-16-14(21-15(24)13(2)18)9-7-10-22(16)17(19)20-3/h13-14,16H,4-11,18H2,1-3H3,(H2,19,20)(H,21,24)
InChIKeySMTZEEHSVOQYIU-UHFFFAOYSA-N
XLogP0.35
TPSA123.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-(N'-methylcarbamimidoyl)-2-(6-oxoheptoxy)piperidin-3-yl]propanamide?
The IUPAC name of 2-amino-N-[1-(N'-methylcarbamimidoyl)-2-(6-oxoheptoxy)piperidin-3-yl]propanamide (CID 20591902) is 2-amino-N-[1-(N'-methylcarbamimidoyl)-2-(6-oxoheptoxy)piperidin-3-yl]propanamide.
What is the SMILES notation for 2-amino-N-[1-(N'-methylcarbamimidoyl)-2-(6-oxoheptoxy)piperidin-3-yl]propanamide?
The canonical SMILES for 2-amino-N-[1-(N'-methylcarbamimidoyl)-2-(6-oxoheptoxy)piperidin-3-yl]propanamide is C/N=C(\N)N1CCCC(NC(=O)C(C)N)C1OCCCCCC(C)=O.
What is the InChIKey of 2-amino-N-[1-(N'-methylcarbamimidoyl)-2-(6-oxoheptoxy)piperidin-3-yl]propanamide?
The InChIKey is SMTZEEHSVOQYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O3/c1-12(23)8-5-4-6-11-25-16-14(21-15(24)13(2)18)9-7-10-22(16)17(19)20-3/h13-14,16H,4-11,18H2,1-3H3,(H2,19,20)(H,21,24).
What are the key properties of 2-amino-N-[1-(N'-methylcarbamimidoyl)-2-(6-oxoheptoxy)piperidin-3-yl]propanamide?
2-amino-N-[1-(N'-methylcarbamimidoyl)-2-(6-oxoheptoxy)piperidin-3-yl]propanamide has a molecular weight of 355.48 g/mol, XLogP of 0.35, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-(N'-methylcarbamimidoyl)-2-(6-oxoheptoxy)piperidin-3-yl]propanamide is sourced from PubChem (CID 20591902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).