methyl N-[4-[[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate

C20H26N4O2 — CID 111286967

IUPACmethyl N-[4-[[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate
SMILESC/N=C(/NCc1ccc(NC(=O)OC)cc1)N(C)Cc1ccccc1C
InChIInChI=1S/C20H26N4O2/c1-15-7-5-6-8-17(15)14-24(3)19(21-2)22-13-16-9-11-18(12-10-16)23-20(25)26-4/h5-12H,13-14H2,1-4H3,(H,21,22)(H,23,25)
InChIKeyHWONEQLSVAISFJ-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.38
Rot. Bonds5

About methyl N-[4-[[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate

methyl N-[4-[[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate (PubChem CID 111286967) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is methyl N-[4-[[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate
PubChem CID111286967
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Namemethyl N-[4-[[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate
SMILESC/N=C(/NCc1ccc(NC(=O)OC)cc1)N(C)Cc1ccccc1C
InChIInChI=1S/C20H26N4O2/c1-15-7-5-6-8-17(15)14-24(3)19(21-2)22-13-16-9-11-18(12-10-16)23-20(25)26-4/h5-12H,13-14H2,1-4H3,(H,21,22)(H,23,25)
InChIKeyHWONEQLSVAISFJ-UHFFFAOYSA-N
XLogP3.38
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
CID 111287563
3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine
CID 111286769
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111287208
2-[3-[[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984166
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111287421
methyl N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
CID 111216495
methyl N-[4-[(2-methylphenyl)methylamino]phenyl]carbamate
CID 43730235
3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111287320
3-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111287028
N-[2-methoxy-5-[[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide
CID 111281157
2-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111287306
3-(2-ethoxyethyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine
CID 111286859

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate (CID 111286967) is methyl N-[4-[[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate is C/N=C(/NCc1ccc(NC(=O)OC)cc1)N(C)Cc1ccccc1C.
What is the InChIKey of methyl N-[4-[[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate?
The InChIKey is HWONEQLSVAISFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-15-7-5-6-8-17(15)14-24(3)19(21-2)22-13-16-9-11-18(12-10-16)23-20(25)26-4/h5-12H,13-14H2,1-4H3,(H,21,22)(H,23,25).
What are the key properties of methyl N-[4-[[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate?
methyl N-[4-[[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate has a molecular weight of 354.45 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate is sourced from PubChem (CID 111286967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).