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

C17H28ClN3O2 — CID 119287338

IUPAC3-[(2-aminopentanoylamino)methyl]-N-butan-2-ylbenzamide;hydrochloride
SMILESCCCC(N)C(=O)NCc1cccc(C(=O)NC(C)CC)c1.Cl
InChIInChI=1S/C17H27N3O2.ClH/c1-4-7-15(18)17(22)19-11-13-8-6-9-14(10-13)16(21)20-12(3)5-2;/h6,8-10,12,15H,4-5,7,11,18H2,1-3H3,(H,19,22)(H,20,21);1H
InChIKeyNSVHCKHIESXSRV-UHFFFAOYSA-N
MW341.88 g/mol
LogP2.38
Rot. Bonds8

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

3-[(2-aminopentanoylamino)methyl]-N-butan-2-ylbenzamide;hydrochloride (PubChem CID 119287338) has the molecular formula C17H28ClN3O2 and a molecular weight of 341.88 g/mol. Its IUPAC name is 3-[(2-aminopentanoylamino)methyl]-N-butan-2-ylbenzamide;hydrochloride.

Molecular Properties

Compound Name3-[(2-aminopentanoylamino)methyl]-N-butan-2-ylbenzamide;hydrochloride
PubChem CID119287338
Molecular FormulaC17H28ClN3O2
Molecular Weight341.88 g/mol
Exact Mass341.19
IUPAC Name3-[(2-aminopentanoylamino)methyl]-N-butan-2-ylbenzamide;hydrochloride
SMILESCCCC(N)C(=O)NCc1cccc(C(=O)NC(C)CC)c1.Cl
InChIInChI=1S/C17H27N3O2.ClH/c1-4-7-15(18)17(22)19-11-13-8-6-9-14(10-13)16(21)20-12(3)5-2;/h6,8-10,12,15H,4-5,7,11,18H2,1-3H3,(H,19,22)(H,20,21);1H
InChIKeyNSVHCKHIESXSRV-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-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-butan-2-ylbenzamide;hydrochloride
CID 119719774
3-[[[(2R)-2-aminopropanoyl]amino]methyl]-N-butan-2-ylbenzamide;hydrochloride
CID 119287336
N-[(2S)-butan-2-yl]-3-[[[(2S)-2-methylbutanoyl]amino]methyl]benzamide
CID 94180645
3-[(4-aminopentanoylamino)methyl]-N-butan-2-ylbenzamide;hydrochloride
CID 120560222
3-[[[(2R)-2-aminopentanoyl]amino]methyl]benzamide
CID 103795148
3-[[(4-aminobenzoyl)amino]methyl]-N-butan-2-ylbenzamide;hydrochloride
CID 119719732
3-[(3-aminopropanoylamino)methyl]-N-butan-2-ylbenzamide
CID 119287321
2-amino-N-[(3-methylphenyl)methyl]pentanamide;hydrochloride
CID 119281680
3-(aminomethyl)-N-butan-2-ylbenzamide
CID 16778307
N-butan-2-yl-3-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzamide
CID 55794894
N-butan-2-yl-3-[(3-phenylpropanoylamino)methyl]benzamide
CID 47043715
2-amino-N-benzylpentanamide
CID 11020044

Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminopentanoylamino)methyl]-N-butan-2-ylbenzamide;hydrochloride?
The IUPAC name of 3-[(2-aminopentanoylamino)methyl]-N-butan-2-ylbenzamide;hydrochloride (CID 119287338) is 3-[(2-aminopentanoylamino)methyl]-N-butan-2-ylbenzamide;hydrochloride.
What is the SMILES notation for 3-[(2-aminopentanoylamino)methyl]-N-butan-2-ylbenzamide;hydrochloride?
The canonical SMILES for 3-[(2-aminopentanoylamino)methyl]-N-butan-2-ylbenzamide;hydrochloride is CCCC(N)C(=O)NCc1cccc(C(=O)NC(C)CC)c1.Cl.
What is the InChIKey of 3-[(2-aminopentanoylamino)methyl]-N-butan-2-ylbenzamide;hydrochloride?
The InChIKey is NSVHCKHIESXSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2.ClH/c1-4-7-15(18)17(22)19-11-13-8-6-9-14(10-13)16(21)20-12(3)5-2;/h6,8-10,12,15H,4-5,7,11,18H2,1-3H3,(H,19,22)(H,20,21);1H.
What are the key properties of 3-[(2-aminopentanoylamino)methyl]-N-butan-2-ylbenzamide;hydrochloride?
3-[(2-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-[(2-aminopentanoylamino)methyl]-N-butan-2-ylbenzamide;hydrochloride is sourced from PubChem (CID 119287338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).