1-tert-butyl-2-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]guanidine

C18H27N5 — CID 120822858

IUPAC1-tert-butyl-2-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]guanidine
SMILESCCc1nc2cc(C/N=C(\N)NC(C)(C)C)ccc2n1C1CC1
InChIInChI=1S/C18H27N5/c1-5-16-21-14-10-12(11-20-17(19)22-18(2,3)4)6-9-15(14)23(16)13-7-8-13/h6,9-10,13H,5,7-8,11H2,1-4H3,(H3,19,20,22)
InChIKeyWGTNQAKIOJZDEI-UHFFFAOYSA-N
MW313.45 g/mol
LogP3.14
Rot. Bonds4

About 1-tert-butyl-2-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]guanidine

1-tert-butyl-2-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]guanidine (PubChem CID 120822858) has the molecular formula C18H27N5 and a molecular weight of 313.45 g/mol. Its IUPAC name is 1-tert-butyl-2-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]guanidine
PubChem CID120822858
Molecular FormulaC18H27N5
Molecular Weight313.45 g/mol
Exact Mass313.23
IUPAC Name1-tert-butyl-2-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]guanidine
SMILESCCc1nc2cc(C/N=C(\N)NC(C)(C)C)ccc2n1C1CC1
InChIInChI=1S/C18H27N5/c1-5-16-21-14-10-12(11-20-17(19)22-18(2,3)4)6-9-15(14)23(16)13-7-8-13/h6,9-10,13H,5,7-8,11H2,1-4H3,(H3,19,20,22)
InChIKeyWGTNQAKIOJZDEI-UHFFFAOYSA-N
XLogP3.14
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 53.14
H-Bond Donors ≤ 52
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

N'-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide
CID 120822845
N-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]-2,3-dihydroxy-4-methylbenzamide
CID 166230679
(1-cyclopropyl-2-pentylbenzimidazol-5-yl)methanamine
CID 65037611
1-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122013635
1-cyclobutyl-2-[(1-cyclopropylbenzimidazol-2-yl)methyl]guanidine
CID 122095318
1-tert-butyl-2-[(3-chlorophenyl)methyl]guanidine
CID 62531902
1-cyclopropyl-2-(2,2-dimethylpropyl)benzimidazole-5-carboxylic acid
CID 82488600
1-tert-butyl-2-[(2-cyclopentyloxy-4-pyridinyl)methyl]guanidine
CID 111049934
1-cyclopentyl-2-(2,2-dimethylpropyl)benzimidazol-5-amine
CID 96668227
1-amino-3-(5-chloro-1-cyclopropylbenzimidazol-2-yl)-2-methylpropan-2-ol
CID 66003739
1-tert-butyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041199
1-tert-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]guanidine
CID 111049570

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]guanidine (CID 120822858) is 1-tert-butyl-2-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]guanidine is CCc1nc2cc(C/N=C(\N)NC(C)(C)C)ccc2n1C1CC1.
What is the InChIKey of 1-tert-butyl-2-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]guanidine?
The InChIKey is WGTNQAKIOJZDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5/c1-5-16-21-14-10-12(11-20-17(19)22-18(2,3)4)6-9-15(14)23(16)13-7-8-13/h6,9-10,13H,5,7-8,11H2,1-4H3,(H3,19,20,22).
What are the key properties of 1-tert-butyl-2-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]guanidine?
1-tert-butyl-2-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]guanidine has a molecular weight of 313.45 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]guanidine is sourced from PubChem (CID 120822858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).