benzyl 6-amino-2-[(3-formylphenyl)methylamino]hexanoate

C21H26N2O3 — CID 175356899

IUPACbenzyl 6-amino-2-[(3-formylphenyl)methylamino]hexanoate
SMILESNCCCCC(NCc1cccc(C=O)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H26N2O3/c22-12-5-4-11-20(21(25)26-16-17-7-2-1-3-8-17)23-14-18-9-6-10-19(13-18)15-24/h1-3,6-10,13,15,20,23H,4-5,11-12,14,16,22H2
InChIKeyIGFXUDKIMXFBJS-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.83
Rot. Bonds11

About benzyl 6-amino-2-[(3-formylphenyl)methylamino]hexanoate

benzyl 6-amino-2-[(3-formylphenyl)methylamino]hexanoate (PubChem CID 175356899) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is benzyl 6-amino-2-[(3-formylphenyl)methylamino]hexanoate.

Molecular Properties

Compound Namebenzyl 6-amino-2-[(3-formylphenyl)methylamino]hexanoate
PubChem CID175356899
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Namebenzyl 6-amino-2-[(3-formylphenyl)methylamino]hexanoate
SMILESNCCCCC(NCc1cccc(C=O)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H26N2O3/c22-12-5-4-11-20(21(25)26-16-17-7-2-1-3-8-17)23-14-18-9-6-10-19(13-18)15-24/h1-3,6-10,13,15,20,23H,4-5,11-12,14,16,22H2
InChIKeyIGFXUDKIMXFBJS-UHFFFAOYSA-N
XLogP2.83
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl 6-amino-2-[(3-formylphenyl)methylamino]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 6-amino-2-(2,6-diaminohexanoylamino)hexanoate
CID 57051472
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
benzyl 18-[(6-amino-1-oxo-1-phenylmethoxyhexan-2-yl)amino]-18-oxooctadecanoate
CID 172500735
benzyl 6-amino-2-(hexanoylamino)hexanoate
CID 174928987
benzyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764013
benzyl 2,6-diaminohexanoate;hydrochloride
CID 67841130
dibenzyl 2-[[3-[3-[[[1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]methyl]phenyl]phenyl]methylamino]butanedioate
CID 155093736
benzyl (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 86612160
acetyl chloride;6-amino-2-(benzylamino)hexanoic acid
CID 174530282
benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate
CID 7020264
benzyl (2S)-2-(benzylamino)butanoate
CID 59758756
benzyl (2S)-6-amino-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
CID 102071463

Frequently Asked Questions

What is the IUPAC name of benzyl 6-amino-2-[(3-formylphenyl)methylamino]hexanoate?
The IUPAC name of benzyl 6-amino-2-[(3-formylphenyl)methylamino]hexanoate (CID 175356899) is benzyl 6-amino-2-[(3-formylphenyl)methylamino]hexanoate.
What is the SMILES notation for benzyl 6-amino-2-[(3-formylphenyl)methylamino]hexanoate?
The canonical SMILES for benzyl 6-amino-2-[(3-formylphenyl)methylamino]hexanoate is NCCCCC(NCc1cccc(C=O)c1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 6-amino-2-[(3-formylphenyl)methylamino]hexanoate?
The InChIKey is IGFXUDKIMXFBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c22-12-5-4-11-20(21(25)26-16-17-7-2-1-3-8-17)23-14-18-9-6-10-19(13-18)15-24/h1-3,6-10,13,15,20,23H,4-5,11-12,14,16,22H2.
What are the key properties of benzyl 6-amino-2-[(3-formylphenyl)methylamino]hexanoate?
benzyl 6-amino-2-[(3-formylphenyl)methylamino]hexanoate has a molecular weight of 354.45 g/mol, XLogP of 2.83, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-amino-2-[(3-formylphenyl)methylamino]hexanoate is sourced from PubChem (CID 175356899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).