N-butyl-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide

C14H18F2N2O3 — CID 43113642

IUPACN-butyl-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide
SMILESCCCCNC(=O)C(C)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C14H18F2N2O3/c1-3-4-7-17-13(19)9(2)18-10-5-6-11-12(8-10)21-14(15,16)20-11/h5-6,8-9,18H,3-4,7H2,1-2H3,(H,17,19)
InChIKeyPABVEYZPOVLQCU-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.72
Rot. Bonds6

About N-butyl-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide

N-butyl-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide (PubChem CID 43113642) has the molecular formula C14H18F2N2O3 and a molecular weight of 300.31 g/mol. Its IUPAC name is N-butyl-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide
PubChem CID43113642
Molecular FormulaC14H18F2N2O3
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC NameN-butyl-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide
SMILESCCCCNC(=O)C(C)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C14H18F2N2O3/c1-3-4-7-17-13(19)9(2)18-10-5-6-11-12(8-10)21-14(15,16)20-11/h5-6,8-9,18H,3-4,7H2,1-2H3,(H,17,19)
InChIKeyPABVEYZPOVLQCU-UHFFFAOYSA-N
XLogP2.72
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-prop-2-ynylpropanamide
CID 43113643
N-butyl-2,2-difluoro-1,3-benzodioxol-5-amine
CID 29277454
N-butyl-2-(3-chloro-4-methylanilino)propanamide
CID 43112915
(2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(2-ethoxyphenyl)propanamide
CID 37304550
N-butyl-2-(4-chloroanilino)propanamide
CID 43112925
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-propylpropanamide
CID 43086701
N-(cyclopentylcarbamoyl)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide
CID 55432296
2-(naphthalen-2-ylamino)-N-pentylpropanamide
CID 43420250
2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,2-diamine
CID 103387165
2-(3-fluoro-4-methoxyanilino)-N-pentylpropanamide
CID 43380763
N-butyl-2-(4-propoxyanilino)propanamide
CID 62329025
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide
CID 24702400

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide?
The IUPAC name of N-butyl-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide (CID 43113642) is N-butyl-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide.
What is the SMILES notation for N-butyl-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide?
The canonical SMILES for N-butyl-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide is CCCCNC(=O)C(C)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of N-butyl-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide?
The InChIKey is PABVEYZPOVLQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O3/c1-3-4-7-17-13(19)9(2)18-10-5-6-11-12(8-10)21-14(15,16)20-11/h5-6,8-9,18H,3-4,7H2,1-2H3,(H,17,19).
What are the key properties of N-butyl-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide?
N-butyl-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide has a molecular weight of 300.31 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide is sourced from PubChem (CID 43113642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).