N-[2-(1-cyanobutan-2-ylamino)ethyl]-4-methylbenzamide

C15H21N3O — CID 54880689

IUPACN-[2-(1-cyanobutan-2-ylamino)ethyl]-4-methylbenzamide
SMILESCCC(CC#N)NCCNC(=O)c1ccc(C)cc1
InChIInChI=1S/C15H21N3O/c1-3-14(8-9-16)17-10-11-18-15(19)13-6-4-12(2)5-7-13/h4-7,14,17H,3,8,10-11H2,1-2H3,(H,18,19)
InChIKeyKAZWPXSFAXTULF-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.01
Rot. Bonds7

About N-[2-(1-cyanobutan-2-ylamino)ethyl]-4-methylbenzamide

N-[2-(1-cyanobutan-2-ylamino)ethyl]-4-methylbenzamide (PubChem CID 54880689) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is N-[2-(1-cyanobutan-2-ylamino)ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-(1-cyanobutan-2-ylamino)ethyl]-4-methylbenzamide
PubChem CID54880689
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC NameN-[2-(1-cyanobutan-2-ylamino)ethyl]-4-methylbenzamide
SMILESCCC(CC#N)NCCNC(=O)c1ccc(C)cc1
InChIInChI=1S/C15H21N3O/c1-3-14(8-9-16)17-10-11-18-15(19)13-6-4-12(2)5-7-13/h4-7,14,17H,3,8,10-11H2,1-2H3,(H,18,19)
InChIKeyKAZWPXSFAXTULF-UHFFFAOYSA-N
XLogP2.01
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.01
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

N-[2-(1-cyanopropan-2-ylamino)ethyl]-4-methylbenzamide
CID 54880724
N-[2-[(1-amino-1-hydroxyiminopentan-3-yl)amino]ethyl]-4-methylbenzamide
CID 77026878
N-[2-(cyanoamino)ethyl]-4-methylbenzamide
CID 62481255
N-[2-(2-cyanoethylamino)ethyl]-4-methylbenzamide
CID 54880736
N-[2-(1-cyclopropylpropylamino)ethyl]-4-methylbenzamide
CID 64920352
N-(1-cyanobutan-2-yl)-2,4-dimethylbenzamide
CID 62646698
N-[2-[2-(aminomethyl)butanoylamino]ethyl]-4-methylbenzamide
CID 65227665
methyl 2-methyl-3-[2-[(4-methylbenzoyl)amino]ethylamino]butanoate
CID 79396559
3-chloro-N-(1-cyanobutan-2-yl)-4-methylbenzamide
CID 63195232
N-(2-acetamidoethyl)-4-methylbenzamide
CID 4186573
4-methyl-N-[2-(methylamino)ethyl]benzamide
CID 59535801
N-[2-(but-3-en-2-ylamino)ethyl]-4-methylbenzamide
CID 114014543

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-cyanobutan-2-ylamino)ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-(1-cyanobutan-2-ylamino)ethyl]-4-methylbenzamide (CID 54880689) is N-[2-(1-cyanobutan-2-ylamino)ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-(1-cyanobutan-2-ylamino)ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-(1-cyanobutan-2-ylamino)ethyl]-4-methylbenzamide is CCC(CC#N)NCCNC(=O)c1ccc(C)cc1.
What is the InChIKey of N-[2-(1-cyanobutan-2-ylamino)ethyl]-4-methylbenzamide?
The InChIKey is KAZWPXSFAXTULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-3-14(8-9-16)17-10-11-18-15(19)13-6-4-12(2)5-7-13/h4-7,14,17H,3,8,10-11H2,1-2H3,(H,18,19).
What are the key properties of N-[2-(1-cyanobutan-2-ylamino)ethyl]-4-methylbenzamide?
N-[2-(1-cyanobutan-2-ylamino)ethyl]-4-methylbenzamide has a molecular weight of 259.35 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-cyanobutan-2-ylamino)ethyl]-4-methylbenzamide is sourced from PubChem (CID 54880689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).