octadecyl 2-[[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-methylamino]acetate

C38H57N3O6 — CID 123343276

IUPACoctadecyl 2-[[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-methylamino]acetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CN(C)C(=NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C38H57N3O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-29-45-35(42)30-41(2)36(39-37(43)46-31-33-25-20-18-21-26-33)40-38(44)47-32-34-27-22-19-23-28-34/h18-23,25-28H,3-17,24,29-32H2,1-2H3,(H,39,40,43,44)
InChIKeyUHPCFWZYNFVDLD-UHFFFAOYSA-N
MW651.89 g/mol
LogP9.34
Rot. Bonds23

About octadecyl 2-[[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-methylamino]acetate

octadecyl 2-[[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-methylamino]acetate (PubChem CID 123343276) has the molecular formula C38H57N3O6 and a molecular weight of 651.89 g/mol. Its IUPAC name is octadecyl 2-[[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-methylamino]acetate.

Molecular Properties

Compound Nameoctadecyl 2-[[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-methylamino]acetate
PubChem CID123343276
Molecular FormulaC38H57N3O6
Molecular Weight651.89 g/mol
Exact Mass651.42
IUPAC Nameoctadecyl 2-[[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-methylamino]acetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CN(C)C(=NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C38H57N3O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-29-45-35(42)30-41(2)36(39-37(43)46-31-33-25-20-18-21-26-33)40-38(44)47-32-34-27-22-19-23-28-34/h18-23,25-28H,3-17,24,29-32H2,1-2H3,(H,39,40,43,44)
InChIKeyUHPCFWZYNFVDLD-UHFFFAOYSA-N
XLogP9.34
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.89
LogP ≤ 59.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-N-methylcarbamate
CID 58617308
4-O-benzyl 1-O-octyl butanedioate
CID 528266
dodecyl 2-[benzyl(methyl)amino]acetate
CID 101127570
octyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699627
pentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699643
4-[[N-(2-butoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]butyl 4-phenylbutanoate
CID 140520529
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 71336674
undecyl 2-(phenylmethoxycarbonylamino)pentanoate
CID 91723840
benzyl propanoate;butyl propanoate
CID 19966788
octyl 2-[(2-chlorobenzoyl)-methylamino]acetate
CID 91716463
butyl 4-(phenylmethoxycarbonylamino)butanoate
CID 102295168

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-[[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-methylamino]acetate?
The IUPAC name of octadecyl 2-[[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-methylamino]acetate (CID 123343276) is octadecyl 2-[[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-methylamino]acetate.
What is the SMILES notation for octadecyl 2-[[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-methylamino]acetate?
The canonical SMILES for octadecyl 2-[[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-methylamino]acetate is CCCCCCCCCCCCCCCCCCOC(=O)CN(C)C(=NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of octadecyl 2-[[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-methylamino]acetate?
The InChIKey is UHPCFWZYNFVDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57N3O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-29-45-35(42)30-41(2)36(39-37(43)46-31-33-25-20-18-21-26-33)40-38(44)47-32-34-27-22-19-23-28-34/h18-23,25-28H,3-17,24,29-32H2,1-2H3,(H,39,40,43,44).
What are the key properties of octadecyl 2-[[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-methylamino]acetate?
octadecyl 2-[[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-methylamino]acetate has a molecular weight of 651.89 g/mol, XLogP of 9.34, 23 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-[[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-methylamino]acetate is sourced from PubChem (CID 123343276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).