N-benzyl-3-[[2-(N-phenylmethoxycarbonylanilino)acetyl]amino]propanenitrilium

C26H26N3O3+ — CID 18966461

IUPACN-benzyl-3-[[2-(N-phenylmethoxycarbonylanilino)acetyl]amino]propanenitrilium
SMILESO=C(CN(C(=O)OCc1ccccc1)c1ccccc1)NCCC#[N+]Cc1ccccc1
InChIInChI=1S/C26H25N3O3/c30-25(28-18-10-17-27-19-22-11-4-1-5-12-22)20-29(24-15-8-3-9-16-24)26(31)32-21-23-13-6-2-7-14-23/h1-9,11-16H,10,18-21H2/p+1
InChIKeyJRWHHCNNBYXBFT-UHFFFAOYSA-O
MW428.51 g/mol
LogP4.87
Rot. Bonds8

About N-benzyl-3-[[2-(N-phenylmethoxycarbonylanilino)acetyl]amino]propanenitrilium

N-benzyl-3-[[2-(N-phenylmethoxycarbonylanilino)acetyl]amino]propanenitrilium (PubChem CID 18966461) has the molecular formula C26H26N3O3+ and a molecular weight of 428.51 g/mol. Its IUPAC name is N-benzyl-3-[[2-(N-phenylmethoxycarbonylanilino)acetyl]amino]propanenitrilium.

Molecular Properties

Compound NameN-benzyl-3-[[2-(N-phenylmethoxycarbonylanilino)acetyl]amino]propanenitrilium
PubChem CID18966461
Molecular FormulaC26H26N3O3+
Molecular Weight428.51 g/mol
Exact Mass428.20
IUPAC NameN-benzyl-3-[[2-(N-phenylmethoxycarbonylanilino)acetyl]amino]propanenitrilium
SMILESO=C(CN(C(=O)OCc1ccccc1)c1ccccc1)NCCC#[N+]Cc1ccccc1
InChIInChI=1S/C26H25N3O3/c30-25(28-18-10-17-27-19-22-11-4-1-5-12-22)20-29(24-15-8-3-9-16-24)26(31)32-21-23-13-6-2-7-14-23/h1-9,11-16H,10,18-21H2/p+1
InChIKeyJRWHHCNNBYXBFT-UHFFFAOYSA-O
XLogP4.87
TPSA63.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-N-phenylmethoxycarbonylanilino)acetic acid
CID 18919523
2-(4-chloro-N-phenylmethoxycarbonylanilino)acetic acid
CID 60825920
benzyl N-amino-N-phenylcarbamate
CID 54267520
4-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethyl]benzoic acid
CID 174478918
benzyl N-(N-phenylanilino)carbamate
CID 71360694
2-(N-(2-oxo-2-phenylmethoxyacetyl)anilino)acetic acid
CID 68865167
(4-nitrophenyl)methyl N-(2-chloro-2-oxoethyl)-N-phenylcarbamate
CID 20525023
benzyl N-prop-2-ynyl-N-pyridin-4-ylcarbamate
CID 126531984
benzyl N-[(2R)-2-methyl-4-oxobutyl]-N-phenylcarbamate
CID 162403340
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-chlorocarbamate
CID 2755304

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[2-(N-phenylmethoxycarbonylanilino)acetyl]amino]propanenitrilium?
The IUPAC name of N-benzyl-3-[[2-(N-phenylmethoxycarbonylanilino)acetyl]amino]propanenitrilium (CID 18966461) is N-benzyl-3-[[2-(N-phenylmethoxycarbonylanilino)acetyl]amino]propanenitrilium.
What is the SMILES notation for N-benzyl-3-[[2-(N-phenylmethoxycarbonylanilino)acetyl]amino]propanenitrilium?
The canonical SMILES for N-benzyl-3-[[2-(N-phenylmethoxycarbonylanilino)acetyl]amino]propanenitrilium is O=C(CN(C(=O)OCc1ccccc1)c1ccccc1)NCCC#[N+]Cc1ccccc1.
What is the InChIKey of N-benzyl-3-[[2-(N-phenylmethoxycarbonylanilino)acetyl]amino]propanenitrilium?
The InChIKey is JRWHHCNNBYXBFT-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H25N3O3/c30-25(28-18-10-17-27-19-22-11-4-1-5-12-22)20-29(24-15-8-3-9-16-24)26(31)32-21-23-13-6-2-7-14-23/h1-9,11-16H,10,18-21H2/p+1.
What are the key properties of N-benzyl-3-[[2-(N-phenylmethoxycarbonylanilino)acetyl]amino]propanenitrilium?
N-benzyl-3-[[2-(N-phenylmethoxycarbonylanilino)acetyl]amino]propanenitrilium has a molecular weight of 428.51 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[2-(N-phenylmethoxycarbonylanilino)acetyl]amino]propanenitrilium is sourced from PubChem (CID 18966461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).