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

C14H19N3O — CID 54880724

IUPACN-[2-(1-cyanopropan-2-ylamino)ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNC(C)CC#N)cc1
InChIInChI=1S/C14H19N3O/c1-11-3-5-13(6-4-11)14(18)17-10-9-16-12(2)7-8-15/h3-6,12,16H,7,9-10H2,1-2H3,(H,17,18)
InChIKeyCRZHZKIDOPOBSC-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.62
Rot. Bonds6

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

N-[2-(1-cyanopropan-2-ylamino)ethyl]-4-methylbenzamide (PubChem CID 54880724) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is N-[2-(1-cyanopropan-2-ylamino)ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-(1-cyanopropan-2-ylamino)ethyl]-4-methylbenzamide
PubChem CID54880724
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC NameN-[2-(1-cyanopropan-2-ylamino)ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNC(C)CC#N)cc1
InChIInChI=1S/C14H19N3O/c1-11-3-5-13(6-4-11)14(18)17-10-9-16-12(2)7-8-15/h3-6,12,16H,7,9-10H2,1-2H3,(H,17,18)
InChIKeyCRZHZKIDOPOBSC-UHFFFAOYSA-N
XLogP1.62
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.62
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-cyanobutan-2-ylamino)ethyl]-4-methylbenzamide
CID 54880689
N-[2-(cyanoamino)ethyl]-4-methylbenzamide
CID 62481255
N-[2-(2-cyanoethylamino)ethyl]-4-methylbenzamide
CID 54880736
N-[2-(but-3-en-2-ylamino)ethyl]-4-methylbenzamide
CID 114014543
N-[2-(2-chloropropanoylamino)ethyl]-4-methylbenzamide
CID 54880790
methyl 2-methyl-3-[2-[(4-methylbenzoyl)amino]ethylamino]butanoate
CID 79396559
N-(2-acetamidoethyl)-4-methylbenzamide
CID 4186573
4-methyl-N-[2-(methylamino)ethyl]benzamide
CID 59535801
4-methyl-N-[2-(1-thiophen-2-ylethylamino)ethyl]benzamide
CID 60966154
N-[2-[[1-(cyclopropylamino)-1-oxopropan-2-yl]amino]ethyl]-4-methylbenzamide
CID 60966595
N-(3-aminobutyl)-4-methylbenzamide;hydrochloride
CID 119497304
4-methyl-N-[2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]benzamide
CID 60965904

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-cyanopropan-2-ylamino)ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-(1-cyanopropan-2-ylamino)ethyl]-4-methylbenzamide (CID 54880724) is N-[2-(1-cyanopropan-2-ylamino)ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-(1-cyanopropan-2-ylamino)ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-(1-cyanopropan-2-ylamino)ethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCNC(C)CC#N)cc1.
What is the InChIKey of N-[2-(1-cyanopropan-2-ylamino)ethyl]-4-methylbenzamide?
The InChIKey is CRZHZKIDOPOBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-11-3-5-13(6-4-11)14(18)17-10-9-16-12(2)7-8-15/h3-6,12,16H,7,9-10H2,1-2H3,(H,17,18).
What are the key properties of N-[2-(1-cyanopropan-2-ylamino)ethyl]-4-methylbenzamide?
N-[2-(1-cyanopropan-2-ylamino)ethyl]-4-methylbenzamide has a molecular weight of 245.33 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-cyanopropan-2-ylamino)ethyl]-4-methylbenzamide is sourced from PubChem (CID 54880724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).