1-[3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide

C21H40N6O2 — CID 111728393

IUPAC1-[3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCCN/C(=N\CCCN1CCCC1C(=O)N(C)C)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C21H40N6O2/c1-4-22-21(27-12-8-18(17-27)25-13-15-29-16-14-25)23-9-6-11-26-10-5-7-19(26)20(28)24(2)3/h18-19H,4-17H2,1-3H3,(H,22,23)
InChIKeyMVZHZKUICVPOEF-UHFFFAOYSA-N
MW408.59 g/mol
LogP0.30
Rot. Bonds7

About 1-[3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide

1-[3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 111728393) has the molecular formula C21H40N6O2 and a molecular weight of 408.59 g/mol. Its IUPAC name is 1-[3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID111728393
Molecular FormulaC21H40N6O2
Molecular Weight408.59 g/mol
Exact Mass408.32
IUPAC Name1-[3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCCN/C(=N\CCCN1CCCC1C(=O)N(C)C)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C21H40N6O2/c1-4-22-21(27-12-8-18(17-27)25-13-15-29-16-14-25)23-9-6-11-26-10-5-7-19(26)20(28)24(2)3/h18-19H,4-17H2,1-3H3,(H,22,23)
InChIKeyMVZHZKUICVPOEF-UHFFFAOYSA-N
XLogP0.30
TPSA63.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 50.30
H-Bond Donors ≤ 51
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-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111144573
1-[3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111743195
2-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111728018
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726072
1-[3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111165291
N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726415
1-[3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 109426949
1-[3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111527670
N-ethyl-3-morpholin-4-yl-N'-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide
CID 111726429
N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)ethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728468
N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726843
1-[3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 136925888

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 111728393) is 1-[3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide is CCN/C(=N\CCCN1CCCC1C(=O)N(C)C)N1CCC(N2CCOCC2)C1.
What is the InChIKey of 1-[3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is MVZHZKUICVPOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N6O2/c1-4-22-21(27-12-8-18(17-27)25-13-15-29-16-14-25)23-9-6-11-26-10-5-7-19(26)20(28)24(2)3/h18-19H,4-17H2,1-3H3,(H,22,23).
What are the key properties of 1-[3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
1-[3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 408.59 g/mol, XLogP of 0.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 111728393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).