1-[3-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide

C23H46N6O2 — CID 111936731

IUPAC1-[3-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCCC(CC)C(CN/C(=N/C)NCCCN1CCCC1C(=O)N(C)C)N1CCOCC1
InChIInChI=1S/C23H46N6O2/c1-6-19(7-2)21(29-14-16-31-17-15-29)18-26-23(24-3)25-11-9-13-28-12-8-10-20(28)22(30)27(4)5/h19-21H,6-18H2,1-5H3,(H2,24,25,26)
InChIKeyXGECRXDCZNVXEA-UHFFFAOYSA-N
MW438.66 g/mol
LogP1.23
Rot. Bonds11

About 1-[3-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide

1-[3-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 111936731) has the molecular formula C23H46N6O2 and a molecular weight of 438.66 g/mol. Its IUPAC name is 1-[3-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID111936731
Molecular FormulaC23H46N6O2
Molecular Weight438.66 g/mol
Exact Mass438.37
IUPAC Name1-[3-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCCC(CC)C(CN/C(=N/C)NCCCN1CCCC1C(=O)N(C)C)N1CCOCC1
InChIInChI=1S/C23H46N6O2/c1-6-19(7-2)21(29-14-16-31-17-15-29)18-26-23(24-3)25-11-9-13-28-12-8-10-20(28)22(30)27(4)5/h19-21H,6-18H2,1-5H3,(H2,24,25,26)
InChIKeyXGECRXDCZNVXEA-UHFFFAOYSA-N
XLogP1.23
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.66
LogP ≤ 51.23
H-Bond Donors ≤ 52
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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Related Compounds

1-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 110945294
N,N-dimethyl-1-[3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide
CID 110978722
1-[3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111867311
3-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111936273
1-[3-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111222039
N,N-dimethyl-1-[3-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide
CID 111387370
N,N-dimethyl-1-[3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide
CID 111416179
1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-propylguanidine
CID 111228651
1-[4-(diethylamino)butyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
CID 111936251
N,N-dimethyl-1-[3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide
CID 111408597
1-[2-[ethyl(methyl)amino]ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine;hydroiodide
CID 111936296
N,N-dimethyl-1-[3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide
CID 111198565

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 111936731) is 1-[3-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide is CCC(CC)C(CN/C(=N/C)NCCCN1CCCC1C(=O)N(C)C)N1CCOCC1.
What is the InChIKey of 1-[3-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is XGECRXDCZNVXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N6O2/c1-6-19(7-2)21(29-14-16-31-17-15-29)18-26-23(24-3)25-11-9-13-28-12-8-10-20(28)22(30)27(4)5/h19-21H,6-18H2,1-5H3,(H2,24,25,26).
What are the key properties of 1-[3-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
1-[3-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 438.66 g/mol, XLogP of 1.23, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 111936731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).