methyl N-[4-[[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide

C22H31IN4O3 — CID 111690691

IUPACmethyl N-[4-[[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
SMILESC/N=C(/NCc1ccc(NC(=O)OC)cc1)NCc1ccccc1OC(C)(C)C.I
InChIInChI=1S/C22H30N4O3.HI/c1-22(2,3)29-19-9-7-6-8-17(19)15-25-20(23-4)24-14-16-10-12-18(13-11-16)26-21(27)28-5;/h6-13H,14-15H2,1-5H3,(H,26,27)(H2,23,24,25);1H
InChIKeyKNKRSLKXZNHXNF-UHFFFAOYSA-N
MW526.42 g/mol
LogP4.53
Rot. Bonds6

About methyl N-[4-[[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide

methyl N-[4-[[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide (PubChem CID 111690691) has the molecular formula C22H31IN4O3 and a molecular weight of 526.42 g/mol. Its IUPAC name is methyl N-[4-[[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide.

Molecular Properties

Compound Namemethyl N-[4-[[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
PubChem CID111690691
Molecular FormulaC22H31IN4O3
Molecular Weight526.42 g/mol
Exact Mass526.14
IUPAC Namemethyl N-[4-[[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
SMILESC/N=C(/NCc1ccc(NC(=O)OC)cc1)NCc1ccccc1OC(C)(C)C.I
InChIInChI=1S/C22H30N4O3.HI/c1-22(2,3)29-19-9-7-6-8-17(19)15-25-20(23-4)24-14-16-10-12-18(13-11-16)26-21(27)28-5;/h6-13H,14-15H2,1-5H3,(H,26,27)(H2,23,24,25);1H
InChIKeyKNKRSLKXZNHXNF-UHFFFAOYSA-N
XLogP4.53
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

methyl N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
CID 111216495
tert-butyl N-[2-[[N-[[4-(methoxycarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111885257
methyl N-[4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
CID 111231923
N-[3-[[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111690367
methyl 2-methyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanoate
CID 111690238
methyl N-[4-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111376149
methyl N-[4-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]carbamate
CID 111610968
N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111215746
1-tert-butyl-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111493736
methyl N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111342240
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111690846
2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111690885

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide?
The IUPAC name of methyl N-[4-[[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide (CID 111690691) is methyl N-[4-[[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide.
What is the SMILES notation for methyl N-[4-[[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide?
The canonical SMILES for methyl N-[4-[[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide is C/N=C(/NCc1ccc(NC(=O)OC)cc1)NCc1ccccc1OC(C)(C)C.I.
What is the InChIKey of methyl N-[4-[[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide?
The InChIKey is KNKRSLKXZNHXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3.HI/c1-22(2,3)29-19-9-7-6-8-17(19)15-25-20(23-4)24-14-16-10-12-18(13-11-16)26-21(27)28-5;/h6-13H,14-15H2,1-5H3,(H,26,27)(H2,23,24,25);1H.
What are the key properties of methyl N-[4-[[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide?
methyl N-[4-[[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 4.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide is sourced from PubChem (CID 111690691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).