methyl N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate

C19H24N4O3 — CID 111216495

IUPACmethyl N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
SMILESC/N=C(/NCc1ccc(NC(=O)OC)cc1)NCc1ccccc1OC
InChIInChI=1S/C19H24N4O3/c1-20-18(22-13-15-6-4-5-7-17(15)25-2)21-12-14-8-10-16(11-9-14)23-19(24)26-3/h4-11H,12-13H2,1-3H3,(H,23,24)(H2,20,21,22)
InChIKeyXZHJWEPVEJVCED-UHFFFAOYSA-N
MW356.43 g/mol
LogP2.74
Rot. Bonds6

About methyl N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate

methyl N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate (PubChem CID 111216495) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is methyl N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
PubChem CID111216495
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Namemethyl N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
SMILESC/N=C(/NCc1ccc(NC(=O)OC)cc1)NCc1ccccc1OC
InChIInChI=1S/C19H24N4O3/c1-20-18(22-13-15-6-4-5-7-17(15)25-2)21-12-14-8-10-16(11-9-14)23-19(24)26-3/h4-11H,12-13H2,1-3H3,(H,23,24)(H2,20,21,22)
InChIKeyXZHJWEPVEJVCED-UHFFFAOYSA-N
XLogP2.74
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.74
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'}

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Related Compounds

methyl N-[4-[[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111690691
N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111215746
methyl N-[4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
CID 111231923
methyl N-[4-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111376149
N-[4-[[(2-methoxyphenyl)methylcarbamoylamino]methyl]phenyl]acetamide
CID 38206034
methyl N-[4-[[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111589499
N-butan-2-yl-4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111215469
methyl N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111342240
1-[(3-methoxy-4-methylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215830
tert-butyl N-[2-[[N-[[4-(methoxycarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111885257
N-[4-[2-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111340113
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216372

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate (CID 111216495) is methyl N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate is C/N=C(/NCc1ccc(NC(=O)OC)cc1)NCc1ccccc1OC.
What is the InChIKey of methyl N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate?
The InChIKey is XZHJWEPVEJVCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-20-18(22-13-15-6-4-5-7-17(15)25-2)21-12-14-8-10-16(11-9-14)23-19(24)26-3/h4-11H,12-13H2,1-3H3,(H,23,24)(H2,20,21,22).
What are the key properties of methyl N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate?
methyl N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate has a molecular weight of 356.43 g/mol, XLogP of 2.74, 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-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate is sourced from PubChem (CID 111216495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).