tert-butyl N-[3-(5-methyl-2-phenylmethoxyphenoxy)propoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C28H39N3O7 — CID 54452731

IUPACtert-butyl N-[3-(5-methyl-2-phenylmethoxyphenoxy)propoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCc1ccc(OCc2ccccc2)c(OCCCON(C(=O)OC(C)(C)C)C(N)=NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C28H39N3O7/c1-20-14-15-22(35-19-21-12-9-8-10-13-21)23(18-20)34-16-11-17-36-31(26(33)38-28(5,6)7)24(29)30-25(32)37-27(2,3)4/h8-10,12-15,18H,11,16-17,19H2,1-7H3,(H2,29,30,32)
InChIKeyWWBNQLNCZMIHMQ-UHFFFAOYSA-N
MW529.63 g/mol
LogP5.76
Rot. Bonds9

About tert-butyl N-[3-(5-methyl-2-phenylmethoxyphenoxy)propoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[3-(5-methyl-2-phenylmethoxyphenoxy)propoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 54452731) has the molecular formula C28H39N3O7 and a molecular weight of 529.63 g/mol. Its IUPAC name is tert-butyl N-[3-(5-methyl-2-phenylmethoxyphenoxy)propoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-methyl-2-phenylmethoxyphenoxy)propoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID54452731
Molecular FormulaC28H39N3O7
Molecular Weight529.63 g/mol
Exact Mass529.28
IUPAC Nametert-butyl N-[3-(5-methyl-2-phenylmethoxyphenoxy)propoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCc1ccc(OCc2ccccc2)c(OCCCON(C(=O)OC(C)(C)C)C(N)=NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C28H39N3O7/c1-20-14-15-22(35-19-21-12-9-8-10-13-21)23(18-20)34-16-11-17-36-31(26(33)38-28(5,6)7)24(29)30-25(32)37-27(2,3)4/h8-10,12-15,18H,11,16-17,19H2,1-7H3,(H2,29,30,32)
InChIKeyWWBNQLNCZMIHMQ-UHFFFAOYSA-N
XLogP5.76
TPSA121.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.63
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-methyl-2-phenylmethoxyphenoxy)propoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[3-(5-methyl-2-phenylmethoxyphenoxy)propoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 54452731) is tert-butyl N-[3-(5-methyl-2-phenylmethoxyphenoxy)propoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(5-methyl-2-phenylmethoxyphenoxy)propoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(5-methyl-2-phenylmethoxyphenoxy)propoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is Cc1ccc(OCc2ccccc2)c(OCCCON(C(=O)OC(C)(C)C)C(N)=NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[3-(5-methyl-2-phenylmethoxyphenoxy)propoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is WWBNQLNCZMIHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O7/c1-20-14-15-22(35-19-21-12-9-8-10-13-21)23(18-20)34-16-11-17-36-31(26(33)38-28(5,6)7)24(29)30-25(32)37-27(2,3)4/h8-10,12-15,18H,11,16-17,19H2,1-7H3,(H2,29,30,32).
What are the key properties of tert-butyl N-[3-(5-methyl-2-phenylmethoxyphenoxy)propoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[3-(5-methyl-2-phenylmethoxyphenoxy)propoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 529.63 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(5-methyl-2-phenylmethoxyphenoxy)propoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 54452731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).