3-[[[2-(1H-benzimidazol-2-yl)ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide

C19H30N6O — CID 111942099

IUPAC3-[[[2-(1H-benzimidazol-2-yl)ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide
SMILESCCN/C(=N\CCC(=O)N(CC)CC)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C19H30N6O/c1-4-20-19(22-14-12-18(26)25(5-2)6-3)21-13-11-17-23-15-9-7-8-10-16(15)24-17/h7-10H,4-6,11-14H2,1-3H3,(H,23,24)(H2,20,21,22)
InChIKeyINKNMHWMYDUSEY-UHFFFAOYSA-N
MW358.49 g/mol
LogP1.92
Rot. Bonds9

About 3-[[[2-(1H-benzimidazol-2-yl)ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide

3-[[[2-(1H-benzimidazol-2-yl)ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide (PubChem CID 111942099) has the molecular formula C19H30N6O and a molecular weight of 358.49 g/mol. Its IUPAC name is 3-[[[2-(1H-benzimidazol-2-yl)ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide.

Molecular Properties

Compound Name3-[[[2-(1H-benzimidazol-2-yl)ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide
PubChem CID111942099
Molecular FormulaC19H30N6O
Molecular Weight358.49 g/mol
Exact Mass358.25
IUPAC Name3-[[[2-(1H-benzimidazol-2-yl)ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide
SMILESCCN/C(=N\CCC(=O)N(CC)CC)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C19H30N6O/c1-4-20-19(22-14-12-18(26)25(5-2)6-3)21-13-11-17-23-15-9-7-8-10-16(15)24-17/h7-10H,4-6,11-14H2,1-3H3,(H,23,24)(H2,20,21,22)
InChIKeyINKNMHWMYDUSEY-UHFFFAOYSA-N
XLogP1.92
TPSA85.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 51.92
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

2-[2-(1H-benzimidazol-2-yl)ethyl]-1,3-diethylguanidine
CID 110914745
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109472421
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 110978308
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111222604
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111945606
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111278671
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191967
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
CID 111278670
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(2-phenylpropyl)guanidine
CID 111342749
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111532315
2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978332
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005717

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(1H-benzimidazol-2-yl)ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide?
The IUPAC name of 3-[[[2-(1H-benzimidazol-2-yl)ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide (CID 111942099) is 3-[[[2-(1H-benzimidazol-2-yl)ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide.
What is the SMILES notation for 3-[[[2-(1H-benzimidazol-2-yl)ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide?
The canonical SMILES for 3-[[[2-(1H-benzimidazol-2-yl)ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide is CCN/C(=N\CCC(=O)N(CC)CC)NCCc1nc2ccccc2[nH]1.
What is the InChIKey of 3-[[[2-(1H-benzimidazol-2-yl)ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide?
The InChIKey is INKNMHWMYDUSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O/c1-4-20-19(22-14-12-18(26)25(5-2)6-3)21-13-11-17-23-15-9-7-8-10-16(15)24-17/h7-10H,4-6,11-14H2,1-3H3,(H,23,24)(H2,20,21,22).
What are the key properties of 3-[[[2-(1H-benzimidazol-2-yl)ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide?
3-[[[2-(1H-benzimidazol-2-yl)ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide has a molecular weight of 358.49 g/mol, XLogP of 1.92, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(1H-benzimidazol-2-yl)ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide is sourced from PubChem (CID 111942099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).