1-(1-carbamimidoylpiperidine-4-carbonyl)-N,4-dimethylpyrrolidine-2-carboxamide;ethane;methane

C20H45N5O2 — CID 162150933

IUPAC1-(1-carbamimidoylpiperidine-4-carbonyl)-N,4-dimethylpyrrolidine-2-carboxamide;ethane;methane
SMILESC.C.CC.CC.[H]/N=C(\N)N1CCC(C(=O)N2CC(C)CC2C(=O)NC)CC1
InChIInChI=1S/C14H25N5O2.2C2H6.2CH4/c1-9-7-11(12(20)17-2)19(8-9)13(21)10-3-5-18(6-4-10)14(15)16;2*1-2;;/h9-11H,3-8H2,1-2H3,(H3,15,16)(H,17,20);2*1-2H3;2*1H4
InChIKeyZLEUWRVKGZLTCJ-UHFFFAOYSA-N
MW387.61 g/mol
LogP2.90
Rot. Bonds2

About 1-(1-carbamimidoylpiperidine-4-carbonyl)-N,4-dimethylpyrrolidine-2-carboxamide;ethane;methane

1-(1-carbamimidoylpiperidine-4-carbonyl)-N,4-dimethylpyrrolidine-2-carboxamide;ethane;methane (PubChem CID 162150933) has the molecular formula C20H45N5O2 and a molecular weight of 387.61 g/mol. Its IUPAC name is 1-(1-carbamimidoylpiperidine-4-carbonyl)-N,4-dimethylpyrrolidine-2-carboxamide;ethane;methane.

Molecular Properties

Compound Name1-(1-carbamimidoylpiperidine-4-carbonyl)-N,4-dimethylpyrrolidine-2-carboxamide;ethane;methane
PubChem CID162150933
Molecular FormulaC20H45N5O2
Molecular Weight387.61 g/mol
Exact Mass387.36
IUPAC Name1-(1-carbamimidoylpiperidine-4-carbonyl)-N,4-dimethylpyrrolidine-2-carboxamide;ethane;methane
SMILESC.C.CC.CC.[H]/N=C(\N)N1CCC(C(=O)N2CC(C)CC2C(=O)NC)CC1
InChIInChI=1S/C14H25N5O2.2C2H6.2CH4/c1-9-7-11(12(20)17-2)19(8-9)13(21)10-3-5-18(6-4-10)14(15)16;2*1-2;;/h9-11H,3-8H2,1-2H3,(H3,15,16)(H,17,20);2*1-2H3;2*1H4
InChIKeyZLEUWRVKGZLTCJ-UHFFFAOYSA-N
XLogP2.90
TPSA102.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.61
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 1-(1-carbamimidoylpiperidine-4-carbonyl)-N,4-dimethylpyrrolidine-2-carboxamide;ethane;methane?
The IUPAC name of 1-(1-carbamimidoylpiperidine-4-carbonyl)-N,4-dimethylpyrrolidine-2-carboxamide;ethane;methane (CID 162150933) is 1-(1-carbamimidoylpiperidine-4-carbonyl)-N,4-dimethylpyrrolidine-2-carboxamide;ethane;methane.
What is the SMILES notation for 1-(1-carbamimidoylpiperidine-4-carbonyl)-N,4-dimethylpyrrolidine-2-carboxamide;ethane;methane?
The canonical SMILES for 1-(1-carbamimidoylpiperidine-4-carbonyl)-N,4-dimethylpyrrolidine-2-carboxamide;ethane;methane is C.C.CC.CC.[H]/N=C(\N)N1CCC(C(=O)N2CC(C)CC2C(=O)NC)CC1.
What is the InChIKey of 1-(1-carbamimidoylpiperidine-4-carbonyl)-N,4-dimethylpyrrolidine-2-carboxamide;ethane;methane?
The InChIKey is ZLEUWRVKGZLTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O2.2C2H6.2CH4/c1-9-7-11(12(20)17-2)19(8-9)13(21)10-3-5-18(6-4-10)14(15)16;2*1-2;;/h9-11H,3-8H2,1-2H3,(H3,15,16)(H,17,20);2*1-2H3;2*1H4.
What are the key properties of 1-(1-carbamimidoylpiperidine-4-carbonyl)-N,4-dimethylpyrrolidine-2-carboxamide;ethane;methane?
1-(1-carbamimidoylpiperidine-4-carbonyl)-N,4-dimethylpyrrolidine-2-carboxamide;ethane;methane has a molecular weight of 387.61 g/mol, XLogP of 2.90, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-carbamimidoylpiperidine-4-carbonyl)-N,4-dimethylpyrrolidine-2-carboxamide;ethane;methane is sourced from PubChem (CID 162150933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).