N-butan-2-yl-3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]propanamide

C18H36N4O — CID 111734817

IUPACN-butan-2-yl-3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]propanamide
SMILESCCN/C(=N\CCC(=O)NC(C)CC)N1CCC(CC(C)C)C1
InChIInChI=1S/C18H36N4O/c1-6-15(5)21-17(23)8-10-20-18(19-7-2)22-11-9-16(13-22)12-14(3)4/h14-16H,6-13H2,1-5H3,(H,19,20)(H,21,23)
InChIKeyHFEFAXOTSKCJTG-UHFFFAOYSA-N
MW324.51 g/mol
LogP2.62
Rot. Bonds8

About N-butan-2-yl-3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]propanamide

N-butan-2-yl-3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]propanamide (PubChem CID 111734817) has the molecular formula C18H36N4O and a molecular weight of 324.51 g/mol. Its IUPAC name is N-butan-2-yl-3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]propanamide
PubChem CID111734817
Molecular FormulaC18H36N4O
Molecular Weight324.51 g/mol
Exact Mass324.29
IUPAC NameN-butan-2-yl-3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]propanamide
SMILESCCN/C(=N\CCC(=O)NC(C)CC)N1CCC(CC(C)C)C1
InChIInChI=1S/C18H36N4O/c1-6-15(5)21-17(23)8-10-20-18(19-7-2)22-11-9-16(13-22)12-14(3)4/h14-16H,6-13H2,1-5H3,(H,19,20)(H,21,23)
InChIKeyHFEFAXOTSKCJTG-UHFFFAOYSA-N
XLogP2.62
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-butan-2-ylpropanamide
CID 111725515
3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-butan-2-ylpropanamide;hydroiodide
CID 111725514
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]propanamide
CID 111734179
methyl 1-[N'-[3-(butan-2-ylamino)-3-oxopropyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111252801
3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide
CID 111154267
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide
CID 111734061
3-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111958784
3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]-2,2-dimethylpropanamide
CID 111734447
N-butan-2-yl-3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanamide;hydroiodide
CID 111740081
N-[4-[2-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111734950
3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111526652
ethyl 1-[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994924

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]propanamide?
The IUPAC name of N-butan-2-yl-3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]propanamide (CID 111734817) is N-butan-2-yl-3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]propanamide.
What is the SMILES notation for N-butan-2-yl-3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]propanamide?
The canonical SMILES for N-butan-2-yl-3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]propanamide is CCN/C(=N\CCC(=O)NC(C)CC)N1CCC(CC(C)C)C1.
What is the InChIKey of N-butan-2-yl-3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]propanamide?
The InChIKey is HFEFAXOTSKCJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O/c1-6-15(5)21-17(23)8-10-20-18(19-7-2)22-11-9-16(13-22)12-14(3)4/h14-16H,6-13H2,1-5H3,(H,19,20)(H,21,23).
What are the key properties of N-butan-2-yl-3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]propanamide?
N-butan-2-yl-3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]propanamide has a molecular weight of 324.51 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]propanamide is sourced from PubChem (CID 111734817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).