1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine

C23H31N7 — CID 111330480

IUPAC1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2)nc1)NCCN(CC)c1cccc(C)c1
InChIInChI=1S/C23H31N7/c1-4-25-23(26-12-14-29(5-2)21-8-6-7-19(3)15-21)28-17-20-9-10-22(27-16-20)30-13-11-24-18-30/h6-11,13,15-16,18H,4-5,12,14,17H2,1-3H3,(H2,25,26,28)
InChIKeyVWNALYPCMACCNG-UHFFFAOYSA-N
MW405.55 g/mol
LogP3.16
Rot. Bonds9

About 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine

1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine (PubChem CID 111330480) has the molecular formula C23H31N7 and a molecular weight of 405.55 g/mol. Its IUPAC name is 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine
PubChem CID111330480
Molecular FormulaC23H31N7
Molecular Weight405.55 g/mol
Exact Mass405.26
IUPAC Name1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2)nc1)NCCN(CC)c1cccc(C)c1
InChIInChI=1S/C23H31N7/c1-4-25-23(26-12-14-29(5-2)21-8-6-7-19(3)15-21)28-17-20-9-10-22(27-16-20)30-13-11-24-18-30/h6-11,13,15-16,18H,4-5,12,14,17H2,1-3H3,(H2,25,26,28)
InChIKeyVWNALYPCMACCNG-UHFFFAOYSA-N
XLogP3.16
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111330498
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-(2-pyrazol-1-ylethyl)guanidine
CID 111330986
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine
CID 111664904
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111330436
1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689905
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111330762
3-[[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111330448
1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403271
1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111957264
1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111200609
2-[3-[[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111765976
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111330681

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine (CID 111330480) is 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1ccc(-n2ccnc2)nc1)NCCN(CC)c1cccc(C)c1.
What is the InChIKey of 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine?
The InChIKey is VWNALYPCMACCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7/c1-4-25-23(26-12-14-29(5-2)21-8-6-7-19(3)15-21)28-17-20-9-10-22(27-16-20)30-13-11-24-18-30/h6-11,13,15-16,18H,4-5,12,14,17H2,1-3H3,(H2,25,26,28).
What are the key properties of 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine?
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine has a molecular weight of 405.55 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111330480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).