N-[2-[(5-amino-2-methylpentanoyl)amino]ethyl]-4-methylbenzamide

C16H25N3O2 — CID 104684616

IUPACN-[2-[(5-amino-2-methylpentanoyl)amino]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNC(=O)C(C)CCCN)cc1
InChIInChI=1S/C16H25N3O2/c1-12-5-7-14(8-6-12)16(21)19-11-10-18-15(20)13(2)4-3-9-17/h5-8,13H,3-4,9-11,17H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyLHCUEXIMYWLLRK-UHFFFAOYSA-N
MW291.39 g/mol
LogP1.22
Rot. Bonds8

About N-[2-[(5-amino-2-methylpentanoyl)amino]ethyl]-4-methylbenzamide

N-[2-[(5-amino-2-methylpentanoyl)amino]ethyl]-4-methylbenzamide (PubChem CID 104684616) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is N-[2-[(5-amino-2-methylpentanoyl)amino]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[(5-amino-2-methylpentanoyl)amino]ethyl]-4-methylbenzamide
PubChem CID104684616
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC NameN-[2-[(5-amino-2-methylpentanoyl)amino]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNC(=O)C(C)CCCN)cc1
InChIInChI=1S/C16H25N3O2/c1-12-5-7-14(8-6-12)16(21)19-11-10-18-15(20)13(2)4-3-9-17/h5-8,13H,3-4,9-11,17H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyLHCUEXIMYWLLRK-UHFFFAOYSA-N
XLogP1.22
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.22
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

N-[2-(4-aminobutanoylamino)ethyl]-4-methylbenzamide
CID 54880623
(2S)-5-amino-2-[(4-methylbenzoyl)amino]pentanoic acid
CID 22838808
N-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]-4-methylbenzamide
CID 62854007
N-[2-[2-(aminomethyl)butanoylamino]ethyl]-4-methylbenzamide
CID 65227665
N-[2-(2-chloropropanoylamino)ethyl]-4-methylbenzamide
CID 54880790
N-(3-aminobutyl)-4-methylbenzamide;hydrochloride
CID 119497304
N-[[4-(3-aminopropylcarbamoyl)phenyl]methyl]-4-methylbenzamide
CID 82097442
N-[2-[(2-aminoacetyl)amino]ethyl]-4-methylbenzamide
CID 54880610
N-[2-(4-aminopentanoylamino)ethyl]-4-methylbenzamide;hydrochloride
CID 120560978
1-N,4-N-bis(2-aminoethyl)benzene-1,4-dicarboxamide
CID 58098446
N-(2-acetamidoethyl)-4-methylbenzamide
CID 4186573
4-methyl-N-[2-(methylamino)ethyl]benzamide
CID 59535801

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-amino-2-methylpentanoyl)amino]ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-[(5-amino-2-methylpentanoyl)amino]ethyl]-4-methylbenzamide (CID 104684616) is N-[2-[(5-amino-2-methylpentanoyl)amino]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[(5-amino-2-methylpentanoyl)amino]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-[(5-amino-2-methylpentanoyl)amino]ethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCNC(=O)C(C)CCCN)cc1.
What is the InChIKey of N-[2-[(5-amino-2-methylpentanoyl)amino]ethyl]-4-methylbenzamide?
The InChIKey is LHCUEXIMYWLLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-12-5-7-14(8-6-12)16(21)19-11-10-18-15(20)13(2)4-3-9-17/h5-8,13H,3-4,9-11,17H2,1-2H3,(H,18,20)(H,19,21).
What are the key properties of N-[2-[(5-amino-2-methylpentanoyl)amino]ethyl]-4-methylbenzamide?
N-[2-[(5-amino-2-methylpentanoyl)amino]ethyl]-4-methylbenzamide has a molecular weight of 291.39 g/mol, XLogP of 1.22, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-amino-2-methylpentanoyl)amino]ethyl]-4-methylbenzamide is sourced from PubChem (CID 104684616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).