N-[2-[2-(aminomethyl)butanoylamino]ethyl]-4-methylbenzamide

C15H23N3O2 — CID 65227665

IUPACN-[2-[2-(aminomethyl)butanoylamino]ethyl]-4-methylbenzamide
SMILESCCC(CN)C(=O)NCCNC(=O)c1ccc(C)cc1
InChIInChI=1S/C15H23N3O2/c1-3-12(10-16)14(19)17-8-9-18-15(20)13-6-4-11(2)5-7-13/h4-7,12H,3,8-10,16H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyVIBMNDATAPTTJK-UHFFFAOYSA-N
MW277.37 g/mol
LogP0.83
Rot. Bonds7

About N-[2-[2-(aminomethyl)butanoylamino]ethyl]-4-methylbenzamide

N-[2-[2-(aminomethyl)butanoylamino]ethyl]-4-methylbenzamide (PubChem CID 65227665) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is N-[2-[2-(aminomethyl)butanoylamino]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[2-(aminomethyl)butanoylamino]ethyl]-4-methylbenzamide
PubChem CID65227665
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC NameN-[2-[2-(aminomethyl)butanoylamino]ethyl]-4-methylbenzamide
SMILESCCC(CN)C(=O)NCCNC(=O)c1ccc(C)cc1
InChIInChI=1S/C15H23N3O2/c1-3-12(10-16)14(19)17-8-9-18-15(20)13-6-4-11(2)5-7-13/h4-7,12H,3,8-10,16H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyVIBMNDATAPTTJK-UHFFFAOYSA-N
XLogP0.83
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-N-[2-(4-methylphenyl)ethyl]butanamide
CID 115187033
N-[2-[(2-aminoacetyl)amino]ethyl]-4-methylbenzamide
CID 54880610
N-[2-(2-chloropropanoylamino)ethyl]-4-methylbenzamide
CID 54880790
N-[2-[(5-amino-2-methylpentanoyl)amino]ethyl]-4-methylbenzamide
CID 104684616
N-(2-acetamidoethyl)-4-methylbenzamide
CID 4186573
4-methyl-N-[2-(methylamino)ethyl]benzamide
CID 59535801
N-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]-4-methylbenzamide
CID 62854007
N-(2-aminooxyethyl)-4-methylbenzamide
CID 39239063
N-(3-amino-2-methylpropyl)-4-methylbenzamide
CID 62668533
N-[2-(4-aminobutanoylamino)ethyl]-4-methylbenzamide
CID 54880623
N-[2-(diethylcarbamoylamino)ethyl]-4-methylbenzamide
CID 108570702
N-[2-(butylamino)ethyl]-4-methylbenzamide
CID 54880787

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(aminomethyl)butanoylamino]ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-[2-(aminomethyl)butanoylamino]ethyl]-4-methylbenzamide (CID 65227665) is N-[2-[2-(aminomethyl)butanoylamino]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[2-(aminomethyl)butanoylamino]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-[2-(aminomethyl)butanoylamino]ethyl]-4-methylbenzamide is CCC(CN)C(=O)NCCNC(=O)c1ccc(C)cc1.
What is the InChIKey of N-[2-[2-(aminomethyl)butanoylamino]ethyl]-4-methylbenzamide?
The InChIKey is VIBMNDATAPTTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-3-12(10-16)14(19)17-8-9-18-15(20)13-6-4-11(2)5-7-13/h4-7,12H,3,8-10,16H2,1-2H3,(H,17,19)(H,18,20).
What are the key properties of N-[2-[2-(aminomethyl)butanoylamino]ethyl]-4-methylbenzamide?
N-[2-[2-(aminomethyl)butanoylamino]ethyl]-4-methylbenzamide has a molecular weight of 277.37 g/mol, XLogP of 0.83, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(aminomethyl)butanoylamino]ethyl]-4-methylbenzamide is sourced from PubChem (CID 65227665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).