tert-butyl N-[diamino-(3-methylphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C19H31N5O4 — CID 173255746

About tert-butyl N-[diamino-(3-methylphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[diamino-(3-methylphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 173255746) has the molecular formula C19H31N5O4 and a molecular weight of 393.49 g/mol. Its IUPAC name is tert-butyl N-[diamino-(3-methylphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[diamino-(3-methylphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• PubChem CID: 173255746
• Molecular Formula: C19H31N5O4
• Molecular Weight: 393.49 g/mol
• Exact Mass: 393.24
• IUPAC Name: tert-butyl N-[diamino-(3-methylphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• SMILES: [H]/N=C(\NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(N)(N)c1cccc(C)c1
• InChI: InChI=1S/C19H31N5O4/c1-12-9-8-10-13(11-12)19(21,22)24(16(26)28-18(5,6)7)14(20)23-15(25)27-17(2,3)4/h8-11H,21-22H2,1-7H3,(H2,20,23,25)
• InChIKey: JKHYHZLYNNHLEY-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 143.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.49
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[diamino-(3-methylphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The IUPAC name of tert-butyl N-[diamino-(3-methylphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 173255746) is tert-butyl N-[diamino-(3-methylphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[diamino-(3-methylphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The canonical SMILES for tert-butyl N-[diamino-(3-methylphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(N)(N)c1cccc(C)c1.

What is the InChIKey of tert-butyl N-[diamino-(3-methylphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The InChIKey is JKHYHZLYNNHLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O4/c1-12-9-8-10-13(11-12)19(21,22)24(16(26)28-18(5,6)7)14(20)23-15(25)27-17(2,3)4/h8-11H,21-22H2,1-7H3,(H2,20,23,25).

What are the key properties of tert-butyl N-[diamino-(3-methylphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

tert-butyl N-[diamino-(3-methylphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 393.49 g/mol, XLogP of 2.72, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[diamino-(3-methylphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 173255746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).