benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;N-methyl-N-[(E)-2-(5-methyl-2-phenylmethoxyphenyl)ethylideneamino]methanamine

C32H41N3O5 — CID 143134687

IUPACbenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;N-methyl-N-[(E)-2-(5-methyl-2-phenylmethoxyphenyl)ethylideneamino]methanamine
SMILESCC(C)(C)OC(=O)NCC(=O)OCc1ccccc1.Cc1ccc(OCc2ccccc2)c(C/C=N/N(C)C)c1
InChIInChI=1S/C18H22N2O.C14H19NO4/c1-15-9-10-18(17(13-15)11-12-19-20(2)3)21-14-16-7-5-4-6-8-16;1-14(2,3)19-13(17)15-9-12(16)18-10-11-7-5-4-6-8-11/h4-10,12-13H,11,14H2,1-3H3;4-8H,9-10H2,1-3H3,(H,15,17)/b19-12+;
InChIKeyDEEMEWWTFIGOBB-NNTHFVATSA-N
MW547.70 g/mol
LogP5.92
Rot. Bonds10

About benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;N-methyl-N-[(E)-2-(5-methyl-2-phenylmethoxyphenyl)ethylideneamino]methanamine

benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;N-methyl-N-[(E)-2-(5-methyl-2-phenylmethoxyphenyl)ethylideneamino]methanamine (PubChem CID 143134687) has the molecular formula C32H41N3O5 and a molecular weight of 547.70 g/mol. Its IUPAC name is benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;N-methyl-N-[(E)-2-(5-methyl-2-phenylmethoxyphenyl)ethylideneamino]methanamine.

Molecular Properties

Compound Namebenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;N-methyl-N-[(E)-2-(5-methyl-2-phenylmethoxyphenyl)ethylideneamino]methanamine
PubChem CID143134687
Molecular FormulaC32H41N3O5
Molecular Weight547.70 g/mol
Exact Mass547.30
IUPAC Namebenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;N-methyl-N-[(E)-2-(5-methyl-2-phenylmethoxyphenyl)ethylideneamino]methanamine
SMILESCC(C)(C)OC(=O)NCC(=O)OCc1ccccc1.Cc1ccc(OCc2ccccc2)c(C/C=N/N(C)C)c1
InChIInChI=1S/C18H22N2O.C14H19NO4/c1-15-9-10-18(17(13-15)11-12-19-20(2)3)21-14-16-7-5-4-6-8-16;1-14(2,3)19-13(17)15-9-12(16)18-10-11-7-5-4-6-8-11/h4-10,12-13H,11,14H2,1-3H3;4-8H,9-10H2,1-3H3,(H,15,17)/b19-12+;
InChIKeyDEEMEWWTFIGOBB-NNTHFVATSA-N
XLogP5.92
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11004906
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;3-methoxyprop-1-ene
CID 153402053
benzyl 3-[3-[(dimethylhydrazinylidene)methyl]-4-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 76578740
tert-butyl N-[[5-[carbamoyl(sulfanyl)amino]-2-phenylmethoxyphenyl]methyl]carbamate
CID 56975903
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 58672505
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoic acid
CID 54328163
benzyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 10980600
benzyl 3-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 175453126
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoate
CID 54325649
2-phenylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11851409
tert-butyl N-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate
CID 9226000
dibenzyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]butanedioate
CID 58688061

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;N-methyl-N-[(E)-2-(5-methyl-2-phenylmethoxyphenyl)ethylideneamino]methanamine?
The IUPAC name of benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;N-methyl-N-[(E)-2-(5-methyl-2-phenylmethoxyphenyl)ethylideneamino]methanamine (CID 143134687) is benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;N-methyl-N-[(E)-2-(5-methyl-2-phenylmethoxyphenyl)ethylideneamino]methanamine.
What is the SMILES notation for benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;N-methyl-N-[(E)-2-(5-methyl-2-phenylmethoxyphenyl)ethylideneamino]methanamine?
The canonical SMILES for benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;N-methyl-N-[(E)-2-(5-methyl-2-phenylmethoxyphenyl)ethylideneamino]methanamine is CC(C)(C)OC(=O)NCC(=O)OCc1ccccc1.Cc1ccc(OCc2ccccc2)c(C/C=N/N(C)C)c1.
What is the InChIKey of benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;N-methyl-N-[(E)-2-(5-methyl-2-phenylmethoxyphenyl)ethylideneamino]methanamine?
The InChIKey is DEEMEWWTFIGOBB-NNTHFVATSA-N. The full InChI is InChI=1S/C18H22N2O.C14H19NO4/c1-15-9-10-18(17(13-15)11-12-19-20(2)3)21-14-16-7-5-4-6-8-16;1-14(2,3)19-13(17)15-9-12(16)18-10-11-7-5-4-6-8-11/h4-10,12-13H,11,14H2,1-3H3;4-8H,9-10H2,1-3H3,(H,15,17)/b19-12+;.
What are the key properties of benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;N-methyl-N-[(E)-2-(5-methyl-2-phenylmethoxyphenyl)ethylideneamino]methanamine?
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;N-methyl-N-[(E)-2-(5-methyl-2-phenylmethoxyphenyl)ethylideneamino]methanamine has a molecular weight of 547.70 g/mol, XLogP of 5.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;N-methyl-N-[(E)-2-(5-methyl-2-phenylmethoxyphenyl)ethylideneamino]methanamine is sourced from PubChem (CID 143134687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).