3-[(4-aminopentanoylamino)methyl]-N-butan-2-ylbenzamide;hydrochloride

C17H28ClN3O2 — CID 120560222

IUPAC3-[(4-aminopentanoylamino)methyl]-N-butan-2-ylbenzamide;hydrochloride
SMILESCCC(C)NC(=O)c1cccc(CNC(=O)CCC(C)N)c1.Cl
InChIInChI=1S/C17H27N3O2.ClH/c1-4-13(3)20-17(22)15-7-5-6-14(10-15)11-19-16(21)9-8-12(2)18;/h5-7,10,12-13H,4,8-9,11,18H2,1-3H3,(H,19,21)(H,20,22);1H
InChIKeyUQVIWGFKNPKVIA-UHFFFAOYSA-N
MW341.88 g/mol
LogP2.38
Rot. Bonds8

About 3-[(4-aminopentanoylamino)methyl]-N-butan-2-ylbenzamide;hydrochloride

3-[(4-aminopentanoylamino)methyl]-N-butan-2-ylbenzamide;hydrochloride (PubChem CID 120560222) has the molecular formula C17H28ClN3O2 and a molecular weight of 341.88 g/mol. Its IUPAC name is 3-[(4-aminopentanoylamino)methyl]-N-butan-2-ylbenzamide;hydrochloride.

Molecular Properties

Compound Name3-[(4-aminopentanoylamino)methyl]-N-butan-2-ylbenzamide;hydrochloride
PubChem CID120560222
Molecular FormulaC17H28ClN3O2
Molecular Weight341.88 g/mol
Exact Mass341.19
IUPAC Name3-[(4-aminopentanoylamino)methyl]-N-butan-2-ylbenzamide;hydrochloride
SMILESCCC(C)NC(=O)c1cccc(CNC(=O)CCC(C)N)c1.Cl
InChIInChI=1S/C17H27N3O2.ClH/c1-4-13(3)20-17(22)15-7-5-6-14(10-15)11-19-16(21)9-8-12(2)18;/h5-7,10,12-13H,4,8-9,11,18H2,1-3H3,(H,19,21)(H,20,22);1H
InChIKeyUQVIWGFKNPKVIA-UHFFFAOYSA-N
XLogP2.38
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.88
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-aminopropanoylamino)methyl]-N-butan-2-ylbenzamide
CID 119287321
N-butan-2-yl-3-[(3-phenylpropanoylamino)methyl]benzamide
CID 47043715
3-[[[(2R)-2-aminopropanoyl]amino]methyl]-N-butan-2-ylbenzamide;hydrochloride
CID 119287336
3-[(2-aminopentanoylamino)methyl]-N-butan-2-ylbenzamide;hydrochloride
CID 119287338
N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N',N'-dipropylpentanediamide
CID 56546459
3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-butan-2-ylbenzamide;hydrochloride
CID 119719774
N-[(2S)-butan-2-yl]-3-[[[(2S)-2-methylbutanoyl]amino]methyl]benzamide
CID 94180645
3-[[(4-aminobenzoyl)amino]methyl]-N-butan-2-ylbenzamide;hydrochloride
CID 119719732
3-[(4-aminopentanoylamino)methyl]-N-[2-(dimethylamino)ethyl]benzamide;dihydrochloride
CID 120565109
3-(aminomethyl)-N-butan-2-ylbenzamide
CID 16778307
3-[(4-aminopentanoylamino)methyl]-N-(oxolan-2-ylmethyl)benzamide;hydrochloride
CID 120561368
ethyl 4-[N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162871

Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminopentanoylamino)methyl]-N-butan-2-ylbenzamide;hydrochloride?
The IUPAC name of 3-[(4-aminopentanoylamino)methyl]-N-butan-2-ylbenzamide;hydrochloride (CID 120560222) is 3-[(4-aminopentanoylamino)methyl]-N-butan-2-ylbenzamide;hydrochloride.
What is the SMILES notation for 3-[(4-aminopentanoylamino)methyl]-N-butan-2-ylbenzamide;hydrochloride?
The canonical SMILES for 3-[(4-aminopentanoylamino)methyl]-N-butan-2-ylbenzamide;hydrochloride is CCC(C)NC(=O)c1cccc(CNC(=O)CCC(C)N)c1.Cl.
What is the InChIKey of 3-[(4-aminopentanoylamino)methyl]-N-butan-2-ylbenzamide;hydrochloride?
The InChIKey is UQVIWGFKNPKVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2.ClH/c1-4-13(3)20-17(22)15-7-5-6-14(10-15)11-19-16(21)9-8-12(2)18;/h5-7,10,12-13H,4,8-9,11,18H2,1-3H3,(H,19,21)(H,20,22);1H.
What are the key properties of 3-[(4-aminopentanoylamino)methyl]-N-butan-2-ylbenzamide;hydrochloride?
3-[(4-aminopentanoylamino)methyl]-N-butan-2-ylbenzamide;hydrochloride has a molecular weight of 341.88 g/mol, XLogP of 2.38, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminopentanoylamino)methyl]-N-butan-2-ylbenzamide;hydrochloride is sourced from PubChem (CID 120560222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).