benzyl N-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]carbamate

C33H36N2O5 — CID 121452793

IUPACbenzyl N-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]carbamate
SMILESCOc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCCNC(=O)OCc1ccccc1
InChIInChI=1S/C33H36N2O5/c1-24-27(15-10-16-29(24)26-13-8-5-9-14-26)23-39-28-19-31(37-2)30(32(20-28)38-3)21-34-17-18-35-33(36)40-22-25-11-6-4-7-12-25/h4-16,19-20,34H,17-18,21-23H2,1-3H3,(H,35,36)
InChIKeyBKRRXUDJPUGALD-UHFFFAOYSA-N
MW540.66 g/mol
LogP6.27
Rot. Bonds13

About benzyl N-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]carbamate

benzyl N-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]carbamate (PubChem CID 121452793) has the molecular formula C33H36N2O5 and a molecular weight of 540.66 g/mol. Its IUPAC name is benzyl N-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]carbamate
PubChem CID121452793
Molecular FormulaC33H36N2O5
Molecular Weight540.66 g/mol
Exact Mass540.26
IUPAC Namebenzyl N-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]carbamate
SMILESCOc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCCNC(=O)OCc1ccccc1
InChIInChI=1S/C33H36N2O5/c1-24-27(15-10-16-29(24)26-13-8-5-9-14-26)23-39-28-19-31(37-2)30(32(20-28)38-3)21-34-17-18-35-33(36)40-22-25-11-6-4-7-12-25/h4-16,19-20,34H,17-18,21-23H2,1-3H3,(H,35,36)
InChIKeyBKRRXUDJPUGALD-UHFFFAOYSA-N
XLogP6.27
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]carbamate (CID 121452793) is benzyl N-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]carbamate is COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]carbamate?
The InChIKey is BKRRXUDJPUGALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O5/c1-24-27(15-10-16-29(24)26-13-8-5-9-14-26)23-39-28-19-31(37-2)30(32(20-28)38-3)21-34-17-18-35-33(36)40-22-25-11-6-4-7-12-25/h4-16,19-20,34H,17-18,21-23H2,1-3H3,(H,35,36).
What are the key properties of benzyl N-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]carbamate?
benzyl N-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]carbamate has a molecular weight of 540.66 g/mol, XLogP of 6.27, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]carbamate is sourced from PubChem (CID 121452793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).