methyl N-[N-methoxycarbonyl-N'-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamimidoyl]carbamate

C19H21N5O4 — CID 135406785

IUPACmethyl N-[N-methoxycarbonyl-N'-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamimidoyl]carbamate
SMILESCOC(=O)NC(=Nc1ccc(C)cc1/N=N/c1ccc(C)cc1)NC(=O)OC
InChIInChI=1S/C19H21N5O4/c1-12-5-8-14(9-6-12)23-24-16-11-13(2)7-10-15(16)20-17(21-18(25)27-3)22-19(26)28-4/h5-11H,1-4H3,(H2,20,21,22,25,26)/b24-23+
InChIKeyXTCXNGZARJTYDT-WCWDXBQESA-N
MW383.41 g/mol
LogP4.42
Rot. Bonds3

About methyl N-[N-methoxycarbonyl-N'-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamimidoyl]carbamate

methyl N-[N-methoxycarbonyl-N'-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamimidoyl]carbamate (PubChem CID 135406785) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is methyl N-[N-methoxycarbonyl-N'-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[N-methoxycarbonyl-N'-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamimidoyl]carbamate
PubChem CID135406785
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC Namemethyl N-[N-methoxycarbonyl-N'-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamimidoyl]carbamate
SMILESCOC(=O)NC(=Nc1ccc(C)cc1/N=N/c1ccc(C)cc1)NC(=O)OC
InChIInChI=1S/C19H21N5O4/c1-12-5-8-14(9-6-12)23-24-16-11-13(2)7-10-15(16)20-17(21-18(25)27-3)22-19(26)28-4/h5-11H,1-4H3,(H2,20,21,22,25,26)/b24-23+
InChIKeyXTCXNGZARJTYDT-WCWDXBQESA-N
XLogP4.42
TPSA113.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[N-methoxycarbonyl-N'-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamimidoyl]carbamate?
The IUPAC name of methyl N-[N-methoxycarbonyl-N'-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamimidoyl]carbamate (CID 135406785) is methyl N-[N-methoxycarbonyl-N'-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamimidoyl]carbamate.
What is the SMILES notation for methyl N-[N-methoxycarbonyl-N'-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamimidoyl]carbamate?
The canonical SMILES for methyl N-[N-methoxycarbonyl-N'-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamimidoyl]carbamate is COC(=O)NC(=Nc1ccc(C)cc1/N=N/c1ccc(C)cc1)NC(=O)OC.
What is the InChIKey of methyl N-[N-methoxycarbonyl-N'-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamimidoyl]carbamate?
The InChIKey is XTCXNGZARJTYDT-WCWDXBQESA-N. The full InChI is InChI=1S/C19H21N5O4/c1-12-5-8-14(9-6-12)23-24-16-11-13(2)7-10-15(16)20-17(21-18(25)27-3)22-19(26)28-4/h5-11H,1-4H3,(H2,20,21,22,25,26)/b24-23+.
What are the key properties of methyl N-[N-methoxycarbonyl-N'-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamimidoyl]carbamate?
methyl N-[N-methoxycarbonyl-N'-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamimidoyl]carbamate has a molecular weight of 383.41 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[N-methoxycarbonyl-N'-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamimidoyl]carbamate is sourced from PubChem (CID 135406785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).