2-[[N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide

C18H28N6O — CID 111384145

IUPAC2-[[N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
SMILESC/N=C(/NCCCc1nc2ccccc2[nH]1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C18H28N6O/c1-18(2,3)24-16(25)12-21-17(19-4)20-11-7-10-15-22-13-8-5-6-9-14(13)23-15/h5-6,8-9H,7,10-12H2,1-4H3,(H,22,23)(H,24,25)(H2,19,20,21)
InChIKeyYKBCTNIXFFAMAZ-UHFFFAOYSA-N
MW344.46 g/mol
LogP1.58
Rot. Bonds6

About 2-[[N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide

2-[[N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide (PubChem CID 111384145) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-[[N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[[N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
PubChem CID111384145
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name2-[[N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
SMILESC/N=C(/NCCCc1nc2ccccc2[nH]1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C18H28N6O/c1-18(2,3)24-16(25)12-21-17(19-4)20-11-7-10-15-22-13-8-5-6-9-14(13)23-15/h5-6,8-9H,7,10-12H2,1-4H3,(H,22,23)(H,24,25)(H2,19,20,21)
InChIKeyYKBCTNIXFFAMAZ-UHFFFAOYSA-N
XLogP1.58
TPSA94.20 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

tert-butyl N-[2-[[N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884978
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134105
tert-butyl N-[3-[[N-[2-(1H-benzimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887055
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-propan-2-ylguanidine
CID 111123901
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232216
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111130716
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111943417
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111962939
1-[3-(azepan-1-yl)propyl]-3-[3-(1H-benzimidazol-2-yl)propyl]-2-methylguanidine;hydroiodide
CID 111324965
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134715
N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylpropanamide
CID 2140210
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine
CID 111621760

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide?
The IUPAC name of 2-[[N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide (CID 111384145) is 2-[[N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide.
What is the SMILES notation for 2-[[N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide?
The canonical SMILES for 2-[[N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide is C/N=C(/NCCCc1nc2ccccc2[nH]1)NCC(=O)NC(C)(C)C.
What is the InChIKey of 2-[[N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide?
The InChIKey is YKBCTNIXFFAMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O/c1-18(2,3)24-16(25)12-21-17(19-4)20-11-7-10-15-22-13-8-5-6-9-14(13)23-15/h5-6,8-9H,7,10-12H2,1-4H3,(H,22,23)(H,24,25)(H2,19,20,21).
What are the key properties of 2-[[N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide?
2-[[N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide has a molecular weight of 344.46 g/mol, XLogP of 1.58, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide is sourced from PubChem (CID 111384145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).