methyl 3-[[4-(aminomethyl)benzoyl]amino]-3-ethylpentanoate

C16H24N2O3 — CID 119344217

IUPACmethyl 3-[[4-(aminomethyl)benzoyl]amino]-3-ethylpentanoate
SMILESCCC(CC)(CC(=O)OC)NC(=O)c1ccc(CN)cc1
InChIInChI=1S/C16H24N2O3/c1-4-16(5-2,10-14(19)21-3)18-15(20)13-8-6-12(11-17)7-9-13/h6-9H,4-5,10-11,17H2,1-3H3,(H,18,20)
InChIKeyJYPUIPUJFDLSNU-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.00
Rot. Bonds7

About methyl 3-[[4-(aminomethyl)benzoyl]amino]-3-ethylpentanoate

methyl 3-[[4-(aminomethyl)benzoyl]amino]-3-ethylpentanoate (PubChem CID 119344217) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is methyl 3-[[4-(aminomethyl)benzoyl]amino]-3-ethylpentanoate.

Molecular Properties

Compound Namemethyl 3-[[4-(aminomethyl)benzoyl]amino]-3-ethylpentanoate
PubChem CID119344217
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Namemethyl 3-[[4-(aminomethyl)benzoyl]amino]-3-ethylpentanoate
SMILESCCC(CC)(CC(=O)OC)NC(=O)c1ccc(CN)cc1
InChIInChI=1S/C16H24N2O3/c1-4-16(5-2,10-14(19)21-3)18-15(20)13-8-6-12(11-17)7-9-13/h6-9H,4-5,10-11,17H2,1-3H3,(H,18,20)
InChIKeyJYPUIPUJFDLSNU-UHFFFAOYSA-N
XLogP2.00
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N-(3-ethylpentan-3-yl)benzamide;hydrochloride
CID 119334920
N-[3-(aminomethyl)pentan-3-yl]-4-propylbenzamide;hydrochloride
CID 119571299
methyl 3-[(2-aminoacetyl)amino]-3-ethylpentanoate
CID 119344213
4-(3-aminoprop-1-ynyl)-N-(3-ethylpentan-3-yl)benzamide
CID 65043007
2-[[[4-(aminomethyl)benzoyl]amino]methyl]-2-ethylbutanoic acid
CID 115430415
N-[3-(aminomethyl)pentan-3-yl]-4-fluorobenzamide;hydrochloride
CID 119570827
methyl 3-[[4-(aminomethyl)benzoyl]amino]butanoate;hydrochloride
CID 119274296
methyl 3-(3-aminopropanoylamino)-3-ethylpentanoate;hydrochloride
CID 119344210
4-butyl-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide
CID 104630211
N-(3-ethylpentan-3-yl)-4-(methylamino)benzamide
CID 65042626
N-[3-(aminomethyl)pentan-3-yl]-4-(difluoromethylsulfonylmethyl)benzamide;hydrochloride
CID 119572048
methyl 3-[4-[[4-(aminomethyl)benzoyl]amino]phenyl]propanoate;hydrochloride
CID 22362448

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(aminomethyl)benzoyl]amino]-3-ethylpentanoate?
The IUPAC name of methyl 3-[[4-(aminomethyl)benzoyl]amino]-3-ethylpentanoate (CID 119344217) is methyl 3-[[4-(aminomethyl)benzoyl]amino]-3-ethylpentanoate.
What is the SMILES notation for methyl 3-[[4-(aminomethyl)benzoyl]amino]-3-ethylpentanoate?
The canonical SMILES for methyl 3-[[4-(aminomethyl)benzoyl]amino]-3-ethylpentanoate is CCC(CC)(CC(=O)OC)NC(=O)c1ccc(CN)cc1.
What is the InChIKey of methyl 3-[[4-(aminomethyl)benzoyl]amino]-3-ethylpentanoate?
The InChIKey is JYPUIPUJFDLSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-4-16(5-2,10-14(19)21-3)18-15(20)13-8-6-12(11-17)7-9-13/h6-9H,4-5,10-11,17H2,1-3H3,(H,18,20).
What are the key properties of methyl 3-[[4-(aminomethyl)benzoyl]amino]-3-ethylpentanoate?
methyl 3-[[4-(aminomethyl)benzoyl]amino]-3-ethylpentanoate has a molecular weight of 292.38 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(aminomethyl)benzoyl]amino]-3-ethylpentanoate is sourced from PubChem (CID 119344217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).