1-[3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide

C20H41N5O — CID 111195854

IUPAC1-[3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCCCCCC(C)N/C(=N/CCCN1CCCC1C(=O)N(C)C)NCC
InChIInChI=1S/C20H41N5O/c1-6-8-9-12-17(3)23-20(21-7-2)22-14-11-16-25-15-10-13-18(25)19(26)24(4)5/h17-18H,6-16H2,1-5H3,(H2,21,22,23)
InChIKeyLEPXDUITELXSKM-UHFFFAOYSA-N
MW367.58 g/mol
LogP2.45
Rot. Bonds11

About 1-[3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide

1-[3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 111195854) has the molecular formula C20H41N5O and a molecular weight of 367.58 g/mol. Its IUPAC name is 1-[3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID111195854
Molecular FormulaC20H41N5O
Molecular Weight367.58 g/mol
Exact Mass367.33
IUPAC Name1-[3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCCCCCC(C)N/C(=N/CCCN1CCCC1C(=O)N(C)C)NCC
InChIInChI=1S/C20H41N5O/c1-6-8-9-12-17(3)23-20(21-7-2)22-14-11-16-25-15-10-13-18(25)19(26)24(4)5/h17-18H,6-16H2,1-5H3,(H2,21,22,23)
InChIKeyLEPXDUITELXSKM-UHFFFAOYSA-N
XLogP2.45
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.58
LogP ≤ 52.45
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-[3-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 110945296
1-[3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111237490
1-[3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111172031
1-[3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 136925888
1-[3-[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111371597
1-[3-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111144573
1-[3-[[amino-(octylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111096953
1-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 110945294
ethyl 4-[[N'-[3-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329793
1-[3-[[N-ethyl-N'-(3-phenylpropyl)carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111199966
1-[4-[[ethylamino-(octan-2-ylamino)methylidene]amino]butyl]piperidine-4-carboxamide
CID 111212381
1-[3-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111230530

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 111195854) is 1-[3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide is CCCCCC(C)N/C(=N/CCCN1CCCC1C(=O)N(C)C)NCC.
What is the InChIKey of 1-[3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is LEPXDUITELXSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N5O/c1-6-8-9-12-17(3)23-20(21-7-2)22-14-11-16-25-15-10-13-18(25)19(26)24(4)5/h17-18H,6-16H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-[3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
1-[3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 367.58 g/mol, XLogP of 2.45, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 111195854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).