[(1S)-1-phenylethyl] N-(2-aminoethyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]carbamate

C26H30N2O4 — CID 73352623

IUPAC[(1S)-1-phenylethyl] N-(2-aminoethyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]carbamate
SMILESCOc1cc(CN(CCN)C(=O)O[C@@H](C)c2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C26H30N2O4/c1-20(23-11-7-4-8-12-23)32-26(29)28(16-15-27)18-22-13-14-24(25(17-22)30-2)31-19-21-9-5-3-6-10-21/h3-14,17,20H,15-16,18-19,27H2,1-2H3/t20-/m0/s1
InChIKeyURRBLVUOXIGNQR-FQEVSTJZSA-N
MW434.54 g/mol
LogP4.93
Rot. Bonds10

About [(1S)-1-phenylethyl] N-(2-aminoethyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]carbamate

[(1S)-1-phenylethyl] N-(2-aminoethyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]carbamate (PubChem CID 73352623) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] N-(2-aminoethyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Name[(1S)-1-phenylethyl] N-(2-aminoethyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]carbamate
PubChem CID73352623
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name[(1S)-1-phenylethyl] N-(2-aminoethyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]carbamate
SMILESCOc1cc(CN(CCN)C(=O)O[C@@H](C)c2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C26H30N2O4/c1-20(23-11-7-4-8-12-23)32-26(29)28(16-15-27)18-22-13-14-24(25(17-22)30-2)31-19-21-9-5-3-6-10-21/h3-14,17,20H,15-16,18-19,27H2,1-2H3/t20-/m0/s1
InChIKeyURRBLVUOXIGNQR-FQEVSTJZSA-N
XLogP4.93
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylethyl] N-(2-aminoethyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]carbamate?
The IUPAC name of [(1S)-1-phenylethyl] N-(2-aminoethyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]carbamate (CID 73352623) is [(1S)-1-phenylethyl] N-(2-aminoethyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]carbamate.
What is the SMILES notation for [(1S)-1-phenylethyl] N-(2-aminoethyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]carbamate?
The canonical SMILES for [(1S)-1-phenylethyl] N-(2-aminoethyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]carbamate is COc1cc(CN(CCN)C(=O)O[C@@H](C)c2ccccc2)ccc1OCc1ccccc1.
What is the InChIKey of [(1S)-1-phenylethyl] N-(2-aminoethyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]carbamate?
The InChIKey is URRBLVUOXIGNQR-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-20(23-11-7-4-8-12-23)32-26(29)28(16-15-27)18-22-13-14-24(25(17-22)30-2)31-19-21-9-5-3-6-10-21/h3-14,17,20H,15-16,18-19,27H2,1-2H3/t20-/m0/s1.
What are the key properties of [(1S)-1-phenylethyl] N-(2-aminoethyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]carbamate?
[(1S)-1-phenylethyl] N-(2-aminoethyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]carbamate has a molecular weight of 434.54 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-phenylethyl] N-(2-aminoethyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]carbamate is sourced from PubChem (CID 73352623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).