N-[3-(1H-benzimidazol-2-yl)propyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide

C19H29N5 — CID 109453027

IUPACN-[3-(1H-benzimidazol-2-yl)propyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
SMILESC/N=C(\NCCCc1nc2ccccc2[nH]1)N1CC(C)(C)C1(C)C
InChIInChI=1S/C19H29N5/c1-18(2)13-24(19(18,3)4)17(20-5)21-12-8-11-16-22-14-9-6-7-10-15(14)23-16/h6-7,9-10H,8,11-13H2,1-5H3,(H,20,21)(H,22,23)
InChIKeyMQQUGMBOBZROGE-UHFFFAOYSA-N
MW327.48 g/mol
LogP3.19
Rot. Bonds4

About N-[3-(1H-benzimidazol-2-yl)propyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide

N-[3-(1H-benzimidazol-2-yl)propyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide (PubChem CID 109453027) has the molecular formula C19H29N5 and a molecular weight of 327.48 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)propyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-yl)propyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
PubChem CID109453027
Molecular FormulaC19H29N5
Molecular Weight327.48 g/mol
Exact Mass327.24
IUPAC NameN-[3-(1H-benzimidazol-2-yl)propyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
SMILESC/N=C(\NCCCc1nc2ccccc2[nH]1)N1CC(C)(C)C1(C)C
InChIInChI=1S/C19H29N5/c1-18(2)13-24(19(18,3)4)17(20-5)21-12-8-11-16-22-14-9-6-7-10-15(14)23-16/h6-7,9-10H,8,11-13H2,1-5H3,(H,20,21)(H,22,23)
InChIKeyMQQUGMBOBZROGE-UHFFFAOYSA-N
XLogP3.19
TPSA56.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide
CID 109454350
N-[3-(1H-benzimidazol-2-yl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109488624
N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442930
N-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111164931
1-[3-(azepan-1-yl)propyl]-3-[3-(1H-benzimidazol-2-yl)propyl]-2-methylguanidine;hydroiodide
CID 111324965
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-propan-2-ylguanidine
CID 111123901
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134105
N-[3-(1H-benzimidazol-2-yl)propyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269294
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111962939
N-[3-(1H-benzimidazol-2-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746443
N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylpropanamide
CID 2140210
1-[3-(1H-benzimidazol-2-yl)propyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110958228

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-yl)propyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide?
The IUPAC name of N-[3-(1H-benzimidazol-2-yl)propyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide (CID 109453027) is N-[3-(1H-benzimidazol-2-yl)propyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide.
What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)propyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide?
The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)propyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide is C/N=C(\NCCCc1nc2ccccc2[nH]1)N1CC(C)(C)C1(C)C.
What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)propyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide?
The InChIKey is MQQUGMBOBZROGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5/c1-18(2)13-24(19(18,3)4)17(20-5)21-12-8-11-16-22-14-9-6-7-10-15(14)23-16/h6-7,9-10H,8,11-13H2,1-5H3,(H,20,21)(H,22,23).
What are the key properties of N-[3-(1H-benzimidazol-2-yl)propyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide?
N-[3-(1H-benzimidazol-2-yl)propyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide has a molecular weight of 327.48 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazol-2-yl)propyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide is sourced from PubChem (CID 109453027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).