nonan-2-yl 3-benzamidobutanoate

C20H31NO3 — CID 18780749

IUPACnonan-2-yl 3-benzamidobutanoate
SMILESCCCCCCCC(C)OC(=O)CC(C)NC(=O)c1ccccc1
InChIInChI=1S/C20H31NO3/c1-4-5-6-7-9-12-17(3)24-19(22)15-16(2)21-20(23)18-13-10-8-11-14-18/h8,10-11,13-14,16-17H,4-7,9,12,15H2,1-3H3,(H,21,23)
InChIKeyYJZIMGRRICFXGP-UHFFFAOYSA-N
MW333.47 g/mol
LogP4.49
Rot. Bonds11

About nonan-2-yl 3-benzamidobutanoate

nonan-2-yl 3-benzamidobutanoate (PubChem CID 18780749) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is nonan-2-yl 3-benzamidobutanoate.

Molecular Properties

Compound Namenonan-2-yl 3-benzamidobutanoate
PubChem CID18780749
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Namenonan-2-yl 3-benzamidobutanoate
SMILESCCCCCCCC(C)OC(=O)CC(C)NC(=O)c1ccccc1
InChIInChI=1S/C20H31NO3/c1-4-5-6-7-9-12-17(3)24-19(22)15-16(2)21-20(23)18-13-10-8-11-14-18/h8,10-11,13-14,16-17H,4-7,9,12,15H2,1-3H3,(H,21,23)
InChIKeyYJZIMGRRICFXGP-UHFFFAOYSA-N
XLogP4.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-benzamidobutanoate
CID 10857046
N-[4-oxo-4-(pentan-2-ylamino)butan-2-yl]benzamide
CID 24639425
2-oxopropyl 3-benzamidobutanoate
CID 46819800
heptyl 3-[(4-chlorobenzoyl)amino]butanoate
CID 70157583
N-[(2R)-1-butoxypropan-2-yl]benzamide
CID 164674698
(E)-2,3-bis[(2S)-2-benzamidopropyl]but-2-enedioic acid
CID 126482935
(E)-2,3-bis[(2R)-2-benzamidopropyl]but-2-enedioic acid
CID 126483406
N-(4-oxo-4-phenylbutan-2-yl)benzamide
CID 15430092
N-octan-2-yl-4-sulfanylbenzamide
CID 107025266
bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
CID 100928523
N-(4-amino-4-oxobutan-2-yl)benzamide
CID 47112685
octan-2-yl 3-aminobutanoate
CID 61302109

Frequently Asked Questions

What is the IUPAC name of nonan-2-yl 3-benzamidobutanoate?
The IUPAC name of nonan-2-yl 3-benzamidobutanoate (CID 18780749) is nonan-2-yl 3-benzamidobutanoate.
What is the SMILES notation for nonan-2-yl 3-benzamidobutanoate?
The canonical SMILES for nonan-2-yl 3-benzamidobutanoate is CCCCCCCC(C)OC(=O)CC(C)NC(=O)c1ccccc1.
What is the InChIKey of nonan-2-yl 3-benzamidobutanoate?
The InChIKey is YJZIMGRRICFXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-4-5-6-7-9-12-17(3)24-19(22)15-16(2)21-20(23)18-13-10-8-11-14-18/h8,10-11,13-14,16-17H,4-7,9,12,15H2,1-3H3,(H,21,23).
What are the key properties of nonan-2-yl 3-benzamidobutanoate?
nonan-2-yl 3-benzamidobutanoate has a molecular weight of 333.47 g/mol, XLogP of 4.49, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonan-2-yl 3-benzamidobutanoate is sourced from PubChem (CID 18780749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).