4-(azidomethyl)-N-[(3S)-3-(methylamino)butyl]benzamide

C13H19N5O — CID 174020315

IUPAC4-(azidomethyl)-N-[(3S)-3-(methylamino)butyl]benzamide
SMILESCN[C@@H](C)CCNC(=O)c1ccc(CN=[N+]=[N-])cc1
InChIInChI=1S/C13H19N5O/c1-10(15-2)7-8-16-13(19)12-5-3-11(4-6-12)9-17-18-14/h3-6,10,15H,7-9H2,1-2H3,(H,16,19)/t10-/m0/s1
InChIKeyMGCOZPLVSZQSSQ-JTQLQIEISA-N
MW261.33 g/mol
LogP2.22
Rot. Bonds7

About 4-(azidomethyl)-N-[(3S)-3-(methylamino)butyl]benzamide

4-(azidomethyl)-N-[(3S)-3-(methylamino)butyl]benzamide (PubChem CID 174020315) has the molecular formula C13H19N5O and a molecular weight of 261.33 g/mol. Its IUPAC name is 4-(azidomethyl)-N-[(3S)-3-(methylamino)butyl]benzamide.

Molecular Properties

Compound Name4-(azidomethyl)-N-[(3S)-3-(methylamino)butyl]benzamide
PubChem CID174020315
Molecular FormulaC13H19N5O
Molecular Weight261.33 g/mol
Exact Mass261.16
IUPAC Name4-(azidomethyl)-N-[(3S)-3-(methylamino)butyl]benzamide
SMILESCN[C@@H](C)CCNC(=O)c1ccc(CN=[N+]=[N-])cc1
InChIInChI=1S/C13H19N5O/c1-10(15-2)7-8-16-13(19)12-5-3-11(4-6-12)9-17-18-14/h3-6,10,15H,7-9H2,1-2H3,(H,16,19)/t10-/m0/s1
InChIKeyMGCOZPLVSZQSSQ-JTQLQIEISA-N
XLogP2.22
TPSA89.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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CID 102482741
N-(2-azidoethyl)-4-ethylbenzamide
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4-(azidomethyl)-N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propyl]benzamide
CID 122579596
4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-1-oxo-4-phenylbutan-2-yl]benzamide
CID 118722549
N-(2-azidoethyl)-4-iodobenzamide
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tert-butyl N-[[4-(azidomethyl)phenyl]methyl]carbamate
CID 150442768
N-[2-(methylamino)propyl]-4-(sulfamoylmethyl)benzamide
CID 120828537
(NZ)-N-[1-[4-(azidomethyl)phenyl]ethylidene]hydroxylamine
CID 59667984
N-(3-aminobutyl)-4-methylbenzamide;hydrochloride
CID 119497304
N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-methylbenzamide
CID 161343746
4-bromo-N-[3-[2-(methylamino)propylamino]-3-oxopropyl]benzamide
CID 120831395
N-ethyl-4-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]benzamide
CID 111942415

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-N-[(3S)-3-(methylamino)butyl]benzamide?
The IUPAC name of 4-(azidomethyl)-N-[(3S)-3-(methylamino)butyl]benzamide (CID 174020315) is 4-(azidomethyl)-N-[(3S)-3-(methylamino)butyl]benzamide.
What is the SMILES notation for 4-(azidomethyl)-N-[(3S)-3-(methylamino)butyl]benzamide?
The canonical SMILES for 4-(azidomethyl)-N-[(3S)-3-(methylamino)butyl]benzamide is CN[C@@H](C)CCNC(=O)c1ccc(CN=[N+]=[N-])cc1.
What is the InChIKey of 4-(azidomethyl)-N-[(3S)-3-(methylamino)butyl]benzamide?
The InChIKey is MGCOZPLVSZQSSQ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19N5O/c1-10(15-2)7-8-16-13(19)12-5-3-11(4-6-12)9-17-18-14/h3-6,10,15H,7-9H2,1-2H3,(H,16,19)/t10-/m0/s1.
What are the key properties of 4-(azidomethyl)-N-[(3S)-3-(methylamino)butyl]benzamide?
4-(azidomethyl)-N-[(3S)-3-(methylamino)butyl]benzamide has a molecular weight of 261.33 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-N-[(3S)-3-(methylamino)butyl]benzamide is sourced from PubChem (CID 174020315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).