N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide

C24H39IN4O2 — CID 111623583

IUPACN-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
SMILESC/N=C(\NCc1cccc(NC(=O)C2CCC2)c1)NCC1CCCOC1C(C)(C)C.I
InChIInChI=1S/C24H38N4O2.HI/c1-24(2,3)21-19(11-7-13-30-21)16-27-23(25-4)26-15-17-8-5-12-20(14-17)28-22(29)18-9-6-10-18;/h5,8,12,14,18-19,21H,6-7,9-11,13,15-16H2,1-4H3,(H,28,29)(H2,25,26,27);1H
InChIKeyHDWOEFFYSMIYFI-UHFFFAOYSA-N
MW542.51 g/mol
LogP4.55
Rot. Bonds6

About N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide

N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide (PubChem CID 111623583) has the molecular formula C24H39IN4O2 and a molecular weight of 542.51 g/mol. Its IUPAC name is N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
PubChem CID111623583
Molecular FormulaC24H39IN4O2
Molecular Weight542.51 g/mol
Exact Mass542.21
IUPAC NameN-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
SMILESC/N=C(\NCc1cccc(NC(=O)C2CCC2)c1)NCC1CCCOC1C(C)(C)C.I
InChIInChI=1S/C24H38N4O2.HI/c1-24(2,3)21-19(11-7-13-30-21)16-27-23(25-4)26-15-17-8-5-12-20(14-17)28-22(29)18-9-6-10-18;/h5,8,12,14,18-19,21H,6-7,9-11,13,15-16H2,1-4H3,(H,28,29)(H2,25,26,27);1H
InChIKeyHDWOEFFYSMIYFI-UHFFFAOYSA-N
XLogP4.55
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.51
LogP ≤ 54.55
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

N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111622855
N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111624329
3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111624097
N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 111623318
3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111623127
2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethylphenyl)acetamide
CID 111624394
1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111624399
N-[3-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111383595
N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111619553
N-[3-[[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111710286
1-[(2-tert-butyloxan-3-yl)methyl]-3-[[3-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111623978
N-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111420325

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The IUPAC name of N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide (CID 111623583) is N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide is C/N=C(\NCc1cccc(NC(=O)C2CCC2)c1)NCC1CCCOC1C(C)(C)C.I.
What is the InChIKey of N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The InChIKey is HDWOEFFYSMIYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O2.HI/c1-24(2,3)21-19(11-7-13-30-21)16-27-23(25-4)26-15-17-8-5-12-20(14-17)28-22(29)18-9-6-10-18;/h5,8,12,14,18-19,21H,6-7,9-11,13,15-16H2,1-4H3,(H,28,29)(H2,25,26,27);1H.
What are the key properties of N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide has a molecular weight of 542.51 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide is sourced from PubChem (CID 111623583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).