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

C19H30N6O2 — CID 111887055

IUPACtert-butyl N-[3-[[N-[2-(1H-benzimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C19H30N6O2/c1-19(2,3)27-18(26)23-12-7-11-21-17(20-4)22-13-10-16-24-14-8-5-6-9-15(14)25-16/h5-6,8-9H,7,10-13H2,1-4H3,(H,23,26)(H,24,25)(H2,20,21,22)
InChIKeyZNYYMZOFJOIMKE-UHFFFAOYSA-N
MW374.49 g/mol
LogP2.19
Rot. Bonds7

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

tert-butyl N-[3-[[N-[2-(1H-benzimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate (PubChem CID 111887055) has the molecular formula C19H30N6O2 and a molecular weight of 374.49 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-[2-(1H-benzimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-[2-(1H-benzimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
PubChem CID111887055
Molecular FormulaC19H30N6O2
Molecular Weight374.49 g/mol
Exact Mass374.24
IUPAC Nametert-butyl N-[3-[[N-[2-(1H-benzimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C19H30N6O2/c1-19(2,3)27-18(26)23-12-7-11-21-17(20-4)22-13-10-16-24-14-8-5-6-9-15(14)25-16/h5-6,8-9H,7,10-13H2,1-4H3,(H,23,26)(H,24,25)(H2,20,21,22)
InChIKeyZNYYMZOFJOIMKE-UHFFFAOYSA-N
XLogP2.19
TPSA103.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111943417
2-[[N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111384145
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134715
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134105
tert-butyl N-[3-(1H-benzimidazol-2-ylamino)propyl]carbamate
CID 15425062
tert-butyl N-[3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111134350
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111882950
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-propan-2-ylguanidine
CID 111123901
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide
CID 111390030
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111342565
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266411

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-[2-(1H-benzimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[N-[2-(1H-benzimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate (CID 111887055) is tert-butyl N-[3-[[N-[2-(1H-benzimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[N-[2-(1H-benzimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[N-[2-(1H-benzimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate is C/N=C(\NCCCNC(=O)OC(C)(C)C)NCCc1nc2ccccc2[nH]1.
What is the InChIKey of tert-butyl N-[3-[[N-[2-(1H-benzimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The InChIKey is ZNYYMZOFJOIMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O2/c1-19(2,3)27-18(26)23-12-7-11-21-17(20-4)22-13-10-16-24-14-8-5-6-9-15(14)25-16/h5-6,8-9H,7,10-13H2,1-4H3,(H,23,26)(H,24,25)(H2,20,21,22).
What are the key properties of tert-butyl N-[3-[[N-[2-(1H-benzimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[N-[2-(1H-benzimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate has a molecular weight of 374.49 g/mol, XLogP of 2.19, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N-[2-(1H-benzimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111887055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).