2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide

C20H31N5O — CID 111582964

IUPAC2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide
SMILESCCN/C(=N\CC(=O)NC1CC1)NCC1CCCN1Cc1ccccc1
InChIInChI=1S/C20H31N5O/c1-2-21-20(23-14-19(26)24-17-10-11-17)22-13-18-9-6-12-25(18)15-16-7-4-3-5-8-16/h3-5,7-8,17-18H,2,6,9-15H2,1H3,(H,24,26)(H2,21,22,23)
InChIKeyXPPMHHIYLUOKAA-UHFFFAOYSA-N
MW357.50 g/mol
LogP1.48
Rot. Bonds8

About 2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide

2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide (PubChem CID 111582964) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is 2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide
PubChem CID111582964
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC Name2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide
SMILESCCN/C(=N\CC(=O)NC1CC1)NCC1CCCN1Cc1ccccc1
InChIInChI=1S/C20H31N5O/c1-2-21-20(23-14-19(26)24-17-10-11-17)22-13-18-9-6-12-25(18)15-16-7-4-3-5-8-16/h3-5,7-8,17-18H,2,6,9-15H2,1H3,(H,24,26)(H2,21,22,23)
InChIKeyXPPMHHIYLUOKAA-UHFFFAOYSA-N
XLogP1.48
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111583204
2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
CID 111985242
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 111583369
2-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide
CID 109458992
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine
CID 111583330
2-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide
CID 110986260
2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(butylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111583851
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111583496
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111583731
2-benzyl-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 110953737
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine
CID 111582894
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111985456

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide?
The IUPAC name of 2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide (CID 111582964) is 2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide?
The canonical SMILES for 2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide is CCN/C(=N\CC(=O)NC1CC1)NCC1CCCN1Cc1ccccc1.
What is the InChIKey of 2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide?
The InChIKey is XPPMHHIYLUOKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O/c1-2-21-20(23-14-19(26)24-17-10-11-17)22-13-18-9-6-12-25(18)15-16-7-4-3-5-8-16/h3-5,7-8,17-18H,2,6,9-15H2,1H3,(H,24,26)(H2,21,22,23).
What are the key properties of 2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide?
2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide has a molecular weight of 357.50 g/mol, XLogP of 1.48, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide is sourced from PubChem (CID 111582964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).