1-[3-[[N'-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide

C25H43N5O2 — CID 109493115

IUPAC1-[3-[[N'-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCCN/C(=N\CC(O)c1ccc(C(C)(C)C)cc1)NCCCN1CCCC1C(=O)N(C)C
InChIInChI=1S/C25H43N5O2/c1-7-26-24(27-15-9-17-30-16-8-10-21(30)23(32)29(5)6)28-18-22(31)19-11-13-20(14-12-19)25(2,3)4/h11-14,21-22,31H,7-10,15-18H2,1-6H3,(H2,26,27,28)
InChIKeySZNKZWSSTFVSBL-UHFFFAOYSA-N
MW445.65 g/mol
LogP2.52
Rot. Bonds9

About 1-[3-[[N'-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide

1-[3-[[N'-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 109493115) has the molecular formula C25H43N5O2 and a molecular weight of 445.65 g/mol. Its IUPAC name is 1-[3-[[N'-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-[[N'-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID109493115
Molecular FormulaC25H43N5O2
Molecular Weight445.65 g/mol
Exact Mass445.34
IUPAC Name1-[3-[[N'-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCCN/C(=N\CC(O)c1ccc(C(C)(C)C)cc1)NCCCN1CCCC1C(=O)N(C)C
InChIInChI=1S/C25H43N5O2/c1-7-26-24(27-15-9-17-30-16-8-10-21(30)23(32)29(5)6)28-18-22(31)19-11-13-20(14-12-19)25(2,3)4/h11-14,21-22,31H,7-10,15-18H2,1-6H3,(H2,26,27,28)
InChIKeySZNKZWSSTFVSBL-UHFFFAOYSA-N
XLogP2.52
TPSA80.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.65
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111891527
1-[3-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111656902
1-[3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111636700
1-[3-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111611725
1-[3-[[N-ethyl-N'-(3-phenylpropyl)carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111199966
1-[3-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111683351
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine
CID 109493290
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]guanidine
CID 109492932
1-[3-[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111371597
3-[[N'-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 109493242
1-[3-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111403905
1-[3-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111900947

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[N'-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-[[N'-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 109493115) is 1-[3-[[N'-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-[[N'-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-[[N'-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide is CCN/C(=N\CC(O)c1ccc(C(C)(C)C)cc1)NCCCN1CCCC1C(=O)N(C)C.
What is the InChIKey of 1-[3-[[N'-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is SZNKZWSSTFVSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N5O2/c1-7-26-24(27-15-9-17-30-16-8-10-21(30)23(32)29(5)6)28-18-22(31)19-11-13-20(14-12-19)25(2,3)4/h11-14,21-22,31H,7-10,15-18H2,1-6H3,(H2,26,27,28).
What are the key properties of 1-[3-[[N'-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
1-[3-[[N'-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 445.65 g/mol, XLogP of 2.52, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[N'-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 109493115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).