tert-butyl N-[3-[[N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate

C21H32N6O2 — CID 111886899

IUPACtert-butyl N-[3-[[N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate
SMILESCCN/C(=N\Cc1ncc(-c2ccccc2)[nH]1)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C21H32N6O2/c1-5-22-19(23-12-9-13-24-20(28)29-21(2,3)4)26-15-18-25-14-17(27-18)16-10-7-6-8-11-16/h6-8,10-11,14H,5,9,12-13,15H2,1-4H3,(H,24,28)(H,25,27)(H2,22,23,26)
InChIKeyDTBIZVVQPYACHB-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.05
Rot. Bonds8

About tert-butyl N-[3-[[N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate

tert-butyl N-[3-[[N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate (PubChem CID 111886899) has the molecular formula C21H32N6O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate
PubChem CID111886899
Molecular FormulaC21H32N6O2
Molecular Weight400.53 g/mol
Exact Mass400.26
IUPAC Nametert-butyl N-[3-[[N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate
SMILESCCN/C(=N\Cc1ncc(-c2ccccc2)[nH]1)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C21H32N6O2/c1-5-22-19(23-12-9-13-24-20(28)29-21(2,3)4)26-15-18-25-14-17(27-18)16-10-7-6-8-11-16/h6-8,10-11,14H,5,9,12-13,15H2,1-4H3,(H,24,28)(H,25,27)(H2,22,23,26)
InChIKeyDTBIZVVQPYACHB-UHFFFAOYSA-N
XLogP3.05
TPSA103.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.05
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

1-ethyl-3-(3-phenoxypropyl)-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111418659
1-ethyl-3-(3-methoxypropyl)-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 110976421
N-[2-[[N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927710
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111248428
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111970698
tert-butyl N-[1-[N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729949
tert-butyl N-[3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 109417667
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111237171
tert-butyl N-[3-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111886488
tert-butyl N-[3-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]propyl]carbamate
CID 111887439
tert-butyl N-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111885899
tert-butyl N-[3-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111865349

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate (CID 111886899) is tert-butyl N-[3-[[N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate is CCN/C(=N\Cc1ncc(-c2ccccc2)[nH]1)NCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate?
The InChIKey is DTBIZVVQPYACHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O2/c1-5-22-19(23-12-9-13-24-20(28)29-21(2,3)4)26-15-18-25-14-17(27-18)16-10-7-6-8-11-16/h6-8,10-11,14H,5,9,12-13,15H2,1-4H3,(H,24,28)(H,25,27)(H2,22,23,26).
What are the key properties of tert-butyl N-[3-[[N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate has a molecular weight of 400.53 g/mol, XLogP of 3.05, 8 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-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111886899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).