2-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide

C16H26BrIN4O — CID 111750012

IUPAC2-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Br)cc1)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C16H25BrN4O.HI/c1-5-18-15(20-11-14(22)21-16(2,3)4)19-10-12-6-8-13(17)9-7-12;/h6-9H,5,10-11H2,1-4H3,(H,21,22)(H2,18,19,20);1H
InChIKeyQCXZZVDKHNTUCB-UHFFFAOYSA-N
MW497.22 g/mol
LogP3.04
Rot. Bonds5

About 2-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide

2-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide (PubChem CID 111750012) has the molecular formula C16H26BrIN4O and a molecular weight of 497.22 g/mol. Its IUPAC name is 2-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
PubChem CID111750012
Molecular FormulaC16H26BrIN4O
Molecular Weight497.22 g/mol
Exact Mass496.03
IUPAC Name2-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Br)cc1)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C16H25BrN4O.HI/c1-5-18-15(20-11-14(22)21-16(2,3)4)19-10-12-6-8-13(17)9-7-12;/h6-9H,5,10-11H2,1-4H3,(H,21,22)(H2,18,19,20);1H
InChIKeyQCXZZVDKHNTUCB-UHFFFAOYSA-N
XLogP3.04
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.22
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111750013
N-tert-butyl-2-[[N-ethyl-N'-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111383619
ethyl 4-[[[[[2-(tert-butylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111382880
2-[(4-bromophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 86777408
4-[[[[[2-(tert-butylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide
CID 111383602
N-tert-butyl-2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385297
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111384428
N-tert-butyl-2-[[N-ethyl-N'-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111383163
N-tert-butyl-2-[[N'-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111384400
N-tert-butyl-2-[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111383748
2-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111750010
N-tert-butyl-2-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111383305

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide (CID 111750012) is 2-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide is CCN/C(=N\Cc1ccc(Br)cc1)NCC(=O)NC(C)(C)C.I.
What is the InChIKey of 2-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide?
The InChIKey is QCXZZVDKHNTUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN4O.HI/c1-5-18-15(20-11-14(22)21-16(2,3)4)19-10-12-6-8-13(17)9-7-12;/h6-9H,5,10-11H2,1-4H3,(H,21,22)(H2,18,19,20);1H.
What are the key properties of 2-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide?
2-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide has a molecular weight of 497.22 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide is sourced from PubChem (CID 111750012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).