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

C20H32BrIN4O2 — CID 111384410

IUPAC2-[[N-[[4-(4-bromophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC1(c2ccc(Br)cc2)CCOCC1.I
InChIInChI=1S/C20H31BrN4O2.HI/c1-19(2,3)25-17(26)13-23-18(22-4)24-14-20(9-11-27-12-10-20)15-5-7-16(21)8-6-15;/h5-8H,9-14H2,1-4H3,(H,25,26)(H2,22,23,24);1H
InChIKeyMXZKBXWSOZJKFQ-UHFFFAOYSA-N
MW567.31 g/mol
LogP3.19
Rot. Bonds5

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

2-[[N-[[4-(4-bromophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide (PubChem CID 111384410) has the molecular formula C20H32BrIN4O2 and a molecular weight of 567.31 g/mol. Its IUPAC name is 2-[[N-[[4-(4-bromophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[[4-(4-bromophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
PubChem CID111384410
Molecular FormulaC20H32BrIN4O2
Molecular Weight567.31 g/mol
Exact Mass566.08
IUPAC Name2-[[N-[[4-(4-bromophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC1(c2ccc(Br)cc2)CCOCC1.I
InChIInChI=1S/C20H31BrN4O2.HI/c1-19(2,3)25-17(26)13-23-18(22-4)24-14-20(9-11-27-12-10-20)15-5-7-16(21)8-6-15;/h5-8H,9-14H2,1-4H3,(H,25,26)(H2,22,23,24);1H
InChIKeyMXZKBXWSOZJKFQ-UHFFFAOYSA-N
XLogP3.19
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.31
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111385047
N-tert-butyl-2-[[N'-methyl-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385087
N-tert-butyl-2-[[N'-methyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385075
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610374
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine
CID 111126614
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941724
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975744
N-tert-butyl-2-[[N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111518742
2-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111750010
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-butan-2-yl-2-methylguanidine
CID 110945306
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350254
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706006

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[[4-(4-bromophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide?
The IUPAC name of 2-[[N-[[4-(4-bromophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide (CID 111384410) is 2-[[N-[[4-(4-bromophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[[4-(4-bromophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-[[4-(4-bromophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide is C/N=C(\NCC(=O)NC(C)(C)C)NCC1(c2ccc(Br)cc2)CCOCC1.I.
What is the InChIKey of 2-[[N-[[4-(4-bromophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide?
The InChIKey is MXZKBXWSOZJKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrN4O2.HI/c1-19(2,3)25-17(26)13-23-18(22-4)24-14-20(9-11-27-12-10-20)15-5-7-16(21)8-6-15;/h5-8H,9-14H2,1-4H3,(H,25,26)(H2,22,23,24);1H.
What are the key properties of 2-[[N-[[4-(4-bromophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide?
2-[[N-[[4-(4-bromophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide has a molecular weight of 567.31 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[[4-(4-bromophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide is sourced from PubChem (CID 111384410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).