3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide

C20H32IN5O — CID 111919954

IUPAC3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(N)=O)c1)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C20H31N5O.HI/c1-2-22-20(23-13-15-6-5-7-16(12-15)19(21)26)24-17-10-11-25(14-17)18-8-3-4-9-18;/h5-7,12,17-18H,2-4,8-11,13-14H2,1H3,(H2,21,26)(H2,22,23,24);1H
InChIKeyCOXZXJHBMCPVJT-UHFFFAOYSA-N
MW485.41 g/mol
LogP2.48
Rot. Bonds6

About 3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide

3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111919954) has the molecular formula C20H32IN5O and a molecular weight of 485.41 g/mol. Its IUPAC name is 3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111919954
Molecular FormulaC20H32IN5O
Molecular Weight485.41 g/mol
Exact Mass485.17
IUPAC Name3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(N)=O)c1)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C20H31N5O.HI/c1-2-22-20(23-13-15-6-5-7-16(12-15)19(21)26)24-17-10-11-25(14-17)18-8-3-4-9-18;/h5-7,12,17-18H,2-4,8-11,13-14H2,1H3,(H2,21,26)(H2,22,23,24);1H
InChIKeyCOXZXJHBMCPVJT-UHFFFAOYSA-N
XLogP2.48
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 52.48
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111910696
2-benzyl-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine
CID 111918453
2-[3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111918392
methyl 4-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111918726
3-[[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 109463830
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111918747
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111919787
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111919550
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111995174
3-[[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide
CID 111913582
1-(1-cyclopentylpyrrolidin-3-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine
CID 111919963
N-[2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 111919977

Frequently Asked Questions

What is the IUPAC name of 3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (CID 111919954) is 3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(N)=O)c1)NC1CCN(C2CCCC2)C1.I.
What is the InChIKey of 3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is COXZXJHBMCPVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O.HI/c1-2-22-20(23-13-15-6-5-7-16(12-15)19(21)26)24-17-10-11-25(14-17)18-8-3-4-9-18;/h5-7,12,17-18H,2-4,8-11,13-14H2,1H3,(H2,21,26)(H2,22,23,24);1H.
What are the key properties of 3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 485.41 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111919954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).