4-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopropylbutanamide

C15H21N3O3 — CID 79378774

IUPAC4-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopropylbutanamide
SMILESNc1cc2c(cc1NCCCC(=O)NC1CC1)OCCO2
InChIInChI=1S/C15H21N3O3/c16-11-8-13-14(21-7-6-20-13)9-12(11)17-5-1-2-15(19)18-10-3-4-10/h8-10,17H,1-7,16H2,(H,18,19)
InChIKeyWNJDIXJOVRVYST-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.51
Rot. Bonds6

About 4-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopropylbutanamide

4-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopropylbutanamide (PubChem CID 79378774) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopropylbutanamide.

Molecular Properties

Compound Name4-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopropylbutanamide
PubChem CID79378774
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name4-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopropylbutanamide
SMILESNc1cc2c(cc1NCCCC(=O)NC1CC1)OCCO2
InChIInChI=1S/C15H21N3O3/c16-11-8-13-14(21-7-6-20-13)9-12(11)17-5-1-2-15(19)18-10-3-4-10/h8-10,17H,1-7,16H2,(H,18,19)
InChIKeyWNJDIXJOVRVYST-UHFFFAOYSA-N
XLogP1.51
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopropylbutanamide 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

4-(2-amino-4-fluoro-5-methoxyanilino)-N-cyclopropylbutanamide
CID 79394408
4-[2-amino-4-(trifluoromethyl)anilino]-N-cyclopropylbutanamide
CID 79378514
N-cyclopropyl-4-(3,4-diaminoanilino)butanamide
CID 106750979
4-(4-amino-2-bromoanilino)-N-cyclopropylbutanamide
CID 79394565
6-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 115515255
3-(2-amino-4-methylanilino)-N-cyclopropylpropanamide
CID 79385467
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)octanamide
CID 43548138
6-N-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 54934736
2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-propan-2-ylacetamide
CID 43567840
N-cyclopropyl-4-[(5,6-diamino-2-pyridinyl)amino]butanamide
CID 79825438
3-amino-4-[[3-(cyclopropylamino)-3-oxopropyl]amino]-N,N-dimethylbenzamide
CID 82992240
N-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 17392024

Frequently Asked Questions

What is the IUPAC name of 4-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopropylbutanamide?
The IUPAC name of 4-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopropylbutanamide (CID 79378774) is 4-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopropylbutanamide.
What is the SMILES notation for 4-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopropylbutanamide?
The canonical SMILES for 4-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopropylbutanamide is Nc1cc2c(cc1NCCCC(=O)NC1CC1)OCCO2.
What is the InChIKey of 4-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopropylbutanamide?
The InChIKey is WNJDIXJOVRVYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c16-11-8-13-14(21-7-6-20-13)9-12(11)17-5-1-2-15(19)18-10-3-4-10/h8-10,17H,1-7,16H2,(H,18,19).
What are the key properties of 4-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopropylbutanamide?
4-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopropylbutanamide has a molecular weight of 291.35 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopropylbutanamide is sourced from PubChem (CID 79378774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).