1-(4-azidobutyl)-3-propan-2-ylurea

C8H17N5O — CID 106386969

IUPAC1-(4-azidobutyl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCCCCN=[N+]=[N-]
InChIInChI=1S/C8H17N5O/c1-7(2)12-8(14)10-5-3-4-6-11-13-9/h7H,3-6H2,1-2H3,(H2,10,12,14)
InChIKeyJMFXUVYNOYRVJR-UHFFFAOYSA-N
MW199.26 g/mol
LogP1.78
Rot. Bonds6

About 1-(4-azidobutyl)-3-propan-2-ylurea

1-(4-azidobutyl)-3-propan-2-ylurea (PubChem CID 106386969) has the molecular formula C8H17N5O and a molecular weight of 199.26 g/mol. Its IUPAC name is 1-(4-azidobutyl)-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(4-azidobutyl)-3-propan-2-ylurea
PubChem CID106386969
Molecular FormulaC8H17N5O
Molecular Weight199.26 g/mol
Exact Mass199.14
IUPAC Name1-(4-azidobutyl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCCCCN=[N+]=[N-]
InChIInChI=1S/C8H17N5O/c1-7(2)12-8(14)10-5-3-4-6-11-13-9/h7H,3-6H2,1-2H3,(H2,10,12,14)
InChIKeyJMFXUVYNOYRVJR-UHFFFAOYSA-N
XLogP1.78
TPSA89.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-azidobutyl)-3-propan-2-ylurea 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

N-(4-azidobutyl)-3-methylbutanamide
CID 106386682
N-(3-azidopropyl)-2-methylpropanamide
CID 61343977
6-azido-N-propan-2-ylhexanamide
CID 151413918
1-(4-hydroxybutyl)-3-propan-2-ylurea
CID 106843864
N-(4-azidobutyl)-2-methylpentanamide
CID 106386395
1-hexyl-3-propan-2-ylurea
CID 23264656
(2S)-2-(4-azidobutanoylamino)-N-[6-[[(2S)-2-(4-azidobutanoylamino)-3-methylbutanoyl]amino]hexyl]-3-methylbutanamide
CID 132577374
N-(4-azidobutyl)-2-ethylhexanamide
CID 106386552
N-(4-azidobutyl)hexanamide
CID 106386708
tert-butyl N-(9-azidononyl)carbamate
CID 138393789
N-(4-azidobutyl)piperidine-1-carboxamide
CID 106386926
N-(4-azidobutyl)heptanamide
CID 106386394

Frequently Asked Questions

What is the IUPAC name of 1-(4-azidobutyl)-3-propan-2-ylurea?
The IUPAC name of 1-(4-azidobutyl)-3-propan-2-ylurea (CID 106386969) is 1-(4-azidobutyl)-3-propan-2-ylurea.
What is the SMILES notation for 1-(4-azidobutyl)-3-propan-2-ylurea?
The canonical SMILES for 1-(4-azidobutyl)-3-propan-2-ylurea is CC(C)NC(=O)NCCCCN=[N+]=[N-].
What is the InChIKey of 1-(4-azidobutyl)-3-propan-2-ylurea?
The InChIKey is JMFXUVYNOYRVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N5O/c1-7(2)12-8(14)10-5-3-4-6-11-13-9/h7H,3-6H2,1-2H3,(H2,10,12,14).
What are the key properties of 1-(4-azidobutyl)-3-propan-2-ylurea?
1-(4-azidobutyl)-3-propan-2-ylurea has a molecular weight of 199.26 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azidobutyl)-3-propan-2-ylurea is sourced from PubChem (CID 106386969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).