4-(3-bromo-2-cyanoanilino)-N-cyclopropylbutanamide

C14H16BrN3O — CID 114881181

IUPAC4-(3-bromo-2-cyanoanilino)-N-cyclopropylbutanamide
SMILESN#Cc1c(Br)cccc1NCCCC(=O)NC1CC1
InChIInChI=1S/C14H16BrN3O/c15-12-3-1-4-13(11(12)9-16)17-8-2-5-14(19)18-10-6-7-10/h1,3-4,10,17H,2,5-8H2,(H,18,19)
InChIKeyGFPNCBSLXVYVIM-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.79
Rot. Bonds6

About 4-(3-bromo-2-cyanoanilino)-N-cyclopropylbutanamide

4-(3-bromo-2-cyanoanilino)-N-cyclopropylbutanamide (PubChem CID 114881181) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 4-(3-bromo-2-cyanoanilino)-N-cyclopropylbutanamide.

Molecular Properties

Compound Name4-(3-bromo-2-cyanoanilino)-N-cyclopropylbutanamide
PubChem CID114881181
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name4-(3-bromo-2-cyanoanilino)-N-cyclopropylbutanamide
SMILESN#Cc1c(Br)cccc1NCCCC(=O)NC1CC1
InChIInChI=1S/C14H16BrN3O/c15-12-3-1-4-13(11(12)9-16)17-8-2-5-14(19)18-10-6-7-10/h1,3-4,10,17H,2,5-8H2,(H,18,19)
InChIKeyGFPNCBSLXVYVIM-UHFFFAOYSA-N
XLogP2.79
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromo-2-cyanoanilino)butanamide
CID 114880659
2-bromo-6-(3-cyclopentylpropylamino)benzonitrile
CID 106011522
4-(4-amino-2-bromoanilino)-N-cyclopropylbutanamide
CID 79394565
4-(4-cyano-2-fluoroanilino)-N-cyclopropylbutanamide
CID 78916011
4-(5-acetyl-2-cyanoanilino)-N-cyclopropylbutanamide
CID 133456217
2-bromo-6-(pent-4-ynylamino)benzonitrile
CID 106222278
2-bromo-6-(hex-5-ynylamino)benzonitrile
CID 106213520
4-(3-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid
CID 114880061
4-[(3-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid
CID 104982744
3-bromo-N-[4-(cyclopropylamino)-4-oxobutyl]-2-fluorobenzamide
CID 106547636
2-(3-bromo-2-cyanoanilino)ethanesulfonamide
CID 114880630
2-[2-(3-bromo-2-cyanoanilino)ethoxy]acetamide
CID 106236951

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2-cyanoanilino)-N-cyclopropylbutanamide?
The IUPAC name of 4-(3-bromo-2-cyanoanilino)-N-cyclopropylbutanamide (CID 114881181) is 4-(3-bromo-2-cyanoanilino)-N-cyclopropylbutanamide.
What is the SMILES notation for 4-(3-bromo-2-cyanoanilino)-N-cyclopropylbutanamide?
The canonical SMILES for 4-(3-bromo-2-cyanoanilino)-N-cyclopropylbutanamide is N#Cc1c(Br)cccc1NCCCC(=O)NC1CC1.
What is the InChIKey of 4-(3-bromo-2-cyanoanilino)-N-cyclopropylbutanamide?
The InChIKey is GFPNCBSLXVYVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c15-12-3-1-4-13(11(12)9-16)17-8-2-5-14(19)18-10-6-7-10/h1,3-4,10,17H,2,5-8H2,(H,18,19).
What are the key properties of 4-(3-bromo-2-cyanoanilino)-N-cyclopropylbutanamide?
4-(3-bromo-2-cyanoanilino)-N-cyclopropylbutanamide has a molecular weight of 322.21 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2-cyanoanilino)-N-cyclopropylbutanamide is sourced from PubChem (CID 114881181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).