1-[3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide

C21H41N5O — CID 109483701

IUPAC1-[3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESC=CCCCCCN(C)/C(=N/CCCN1CCCC1C(=O)N(C)C)NCC
InChIInChI=1S/C21H41N5O/c1-6-8-9-10-11-16-25(5)21(22-7-2)23-15-13-18-26-17-12-14-19(26)20(27)24(3)4/h6,19H,1,7-18H2,2-5H3,(H,22,23)
InChIKeyPVRJFMSVNDDNER-UHFFFAOYSA-N
MW379.59 g/mol
LogP2.57
Rot. Bonds12

About 1-[3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide

1-[3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 109483701) has the molecular formula C21H41N5O and a molecular weight of 379.59 g/mol. Its IUPAC name is 1-[3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID109483701
Molecular FormulaC21H41N5O
Molecular Weight379.59 g/mol
Exact Mass379.33
IUPAC Name1-[3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESC=CCCCCCN(C)/C(=N/CCCN1CCCC1C(=O)N(C)C)NCC
InChIInChI=1S/C21H41N5O/c1-6-8-9-10-11-16-25(5)21(22-7-2)23-15-13-18-26-17-12-14-19(26)20(27)24(3)4/h6,19H,1,7-18H2,2-5H3,(H,22,23)
InChIKeyPVRJFMSVNDDNER-UHFFFAOYSA-N
XLogP2.57
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.59
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-Ethyl-1-hept-6-enyl-1-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 109483030
3-Ethyl-1-hept-6-enyl-1-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 109483031
1-[3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 109483228
1-[3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 109483229
3-Ethyl-1-hept-6-enyl-1-methyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 109483242
3-Ethyl-1-hept-6-enyl-1-methyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 109483243
3-Ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-hept-6-enyl-1-methylguanidine;hydroiodide
CID 109483372
3-Ethyl-2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-hept-6-enyl-1-methylguanidine
CID 109483373
3-[3-(4-Ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483594
3-[3-(4-Ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-hept-6-enyl-1,2-dimethylguanidine
CID 109483595
1-[3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 109483700
3-Ethyl-1-hept-6-enyl-1-methyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 109483888

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 109483701) is 1-[3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide is C=CCCCCCN(C)/C(=N/CCCN1CCCC1C(=O)N(C)C)NCC.
What is the InChIKey of 1-[3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is PVRJFMSVNDDNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N5O/c1-6-8-9-10-11-16-25(5)21(22-7-2)23-15-13-18-26-17-12-14-19(26)20(27)24(3)4/h6,19H,1,7-18H2,2-5H3,(H,22,23).
What are the key properties of 1-[3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
1-[3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 379.59 g/mol, XLogP of 2.57, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 109483701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).