methyl N-[4-[[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide

C18H31IN4O2 — CID 111203699

IUPACmethyl N-[4-[[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
SMILESC/N=C(/NCc1ccc(NC(=O)OC)cc1)NC(C)CCC(C)C.I
InChIInChI=1S/C18H30N4O2.HI/c1-13(2)6-7-14(3)21-17(19-4)20-12-15-8-10-16(11-9-15)22-18(23)24-5;/h8-11,13-14H,6-7,12H2,1-5H3,(H,22,23)(H2,19,20,21);1H
InChIKeyLKIJMELNPGJVHS-UHFFFAOYSA-N
MW462.38 g/mol
LogP3.97
Rot. Bonds7

About methyl N-[4-[[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide

methyl N-[4-[[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide (PubChem CID 111203699) has the molecular formula C18H31IN4O2 and a molecular weight of 462.38 g/mol. Its IUPAC name is methyl N-[4-[[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide.

Molecular Properties

Compound Namemethyl N-[4-[[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
PubChem CID111203699
Molecular FormulaC18H31IN4O2
Molecular Weight462.38 g/mol
Exact Mass462.15
IUPAC Namemethyl N-[4-[[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
SMILESC/N=C(/NCc1ccc(NC(=O)OC)cc1)NC(C)CCC(C)C.I
InChIInChI=1S/C18H30N4O2.HI/c1-13(2)6-7-14(3)21-17(19-4)20-12-15-8-10-16(11-9-15)22-18(23)24-5;/h8-11,13-14H,6-7,12H2,1-5H3,(H,22,23)(H2,19,20,21);1H
InChIKeyLKIJMELNPGJVHS-UHFFFAOYSA-N
XLogP3.97
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 53.97
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

methyl N-[4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
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CID 111203856
methyl N-[4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
CID 111231923
N-[2-methoxy-5-[[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111203231
methyl N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111342240
N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111204119
methyl N-[4-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
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methyl N-[4-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
CID 111692154
tert-butyl N-[2-[[N-[[4-(methoxycarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111885257
2-methyl-1-(5-methylhexan-2-yl)-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111204281
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111203669
methyl N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide?
The IUPAC name of methyl N-[4-[[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide (CID 111203699) is methyl N-[4-[[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide.
What is the SMILES notation for methyl N-[4-[[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide?
The canonical SMILES for methyl N-[4-[[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide is C/N=C(/NCc1ccc(NC(=O)OC)cc1)NC(C)CCC(C)C.I.
What is the InChIKey of methyl N-[4-[[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide?
The InChIKey is LKIJMELNPGJVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2.HI/c1-13(2)6-7-14(3)21-17(19-4)20-12-15-8-10-16(11-9-15)22-18(23)24-5;/h8-11,13-14H,6-7,12H2,1-5H3,(H,22,23)(H2,19,20,21);1H.
What are the key properties of methyl N-[4-[[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide?
methyl N-[4-[[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide has a molecular weight of 462.38 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide is sourced from PubChem (CID 111203699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).