3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide

C18H27N3O4 — CID 120590388

IUPAC3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCOC(CN)CC(=O)NCc1cccc(C(=O)NCC2CCCO2)c1
InChIInChI=1S/C18H27N3O4/c1-24-16(10-19)9-17(22)20-11-13-4-2-5-14(8-13)18(23)21-12-15-6-3-7-25-15/h2,4-5,8,15-16H,3,6-7,9-12,19H2,1H3,(H,20,22)(H,21,23)
InChIKeyCXGYYTMWHFTDBS-UHFFFAOYSA-N
MW349.43 g/mol
LogP0.58
Rot. Bonds9

About 3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide

3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 120590388) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID120590388
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCOC(CN)CC(=O)NCc1cccc(C(=O)NCC2CCCO2)c1
InChIInChI=1S/C18H27N3O4/c1-24-16(10-19)9-17(22)20-11-13-4-2-5-14(8-13)18(23)21-12-15-6-3-7-25-15/h2,4-5,8,15-16H,3,6-7,9-12,19H2,1H3,(H,20,22)(H,21,23)
InChIKeyCXGYYTMWHFTDBS-UHFFFAOYSA-N
XLogP0.58
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(2-aminoacetyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydrochloride
CID 119305123
3-[(4-aminopentanoylamino)methyl]-N-(oxolan-2-ylmethyl)benzamide;hydrochloride
CID 120561368
3-[[4-(methylamino)butanoylamino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 119751881
3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydrochloride
CID 119751896
3-[[(N'-methylcarbamimidoyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 110918492
3-[[[2-methyl-3-(methylamino)propanoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 119751901
3-[(1-cyclobutylethylamino)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 75382929
3-[[[(2E,4E)-hexa-2,4-dienoyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 94816644
3-[[[(2E,4E)-hexa-2,4-dienoyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 94816645
(2S,5R)-5-(aminomethyl)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120790023
3-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 110973665
4-methoxy-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]methyl]piperidine-4-carboxamide
CID 119751909

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide (CID 120590388) is 3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide is COC(CN)CC(=O)NCc1cccc(C(=O)NCC2CCCO2)c1.
What is the InChIKey of 3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is CXGYYTMWHFTDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-24-16(10-19)9-17(22)20-11-13-4-2-5-14(8-13)18(23)21-12-15-6-3-7-25-15/h2,4-5,8,15-16H,3,6-7,9-12,19H2,1H3,(H,20,22)(H,21,23).
What are the key properties of 3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 349.43 g/mol, XLogP of 0.58, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 120590388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).