1-benzamidopropyl 3-butylbenzoate

C21H25NO3 — CID 175424812

IUPAC1-benzamidopropyl 3-butylbenzoate
SMILESCCCCc1cccc(C(=O)OC(CC)NC(=O)c2ccccc2)c1
InChIInChI=1S/C21H25NO3/c1-3-5-10-16-11-9-14-18(15-16)21(24)25-19(4-2)22-20(23)17-12-7-6-8-13-17/h6-9,11-15,19H,3-5,10H2,1-2H3,(H,22,23)
InChIKeyVDSMPDWRDVPBAG-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.35
Rot. Bonds8

About 1-benzamidopropyl 3-butylbenzoate

1-benzamidopropyl 3-butylbenzoate (PubChem CID 175424812) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-benzamidopropyl 3-butylbenzoate.

Molecular Properties

Compound Name1-benzamidopropyl 3-butylbenzoate
PubChem CID175424812
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name1-benzamidopropyl 3-butylbenzoate
SMILESCCCCc1cccc(C(=O)OC(CC)NC(=O)c2ccccc2)c1
InChIInChI=1S/C21H25NO3/c1-3-5-10-16-11-9-14-18(15-16)21(24)25-19(4-2)22-20(23)17-12-7-6-8-13-17/h6-9,11-15,19H,3-5,10H2,1-2H3,(H,22,23)
InChIKeyVDSMPDWRDVPBAG-UHFFFAOYSA-N
XLogP4.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-benzamidopropyl 3-ethylbenzoate
CID 175424827
(3-butylbenzoyl) 3-butylbenzoate
CID 139993178
N-(1-methoxypropyl)benzamide
CID 102478557
1-(3-butylphenyl)-3-(3,5-dibutylphenyl)propane-1,3-dione
CID 130220574
ethyl acetate;ethyl 3-butylbenzoate
CID 158218929
methyl 3-(2-benzamido-3-ethoxy-3-oxopropyl)benzoate
CID 2801513
acetyl 3-octylbenzoate
CID 57291540
methyl 3-propylbenzoate
CID 12861009
lithium 3-butylbenzoate
CID 101299949
2-decoxyethyl 3-butylbenzoate
CID 140608717
butylbenzene;carbonic acid
CID 158278492
octan-3-yl benzoate
CID 12820016

Frequently Asked Questions

What is the IUPAC name of 1-benzamidopropyl 3-butylbenzoate?
The IUPAC name of 1-benzamidopropyl 3-butylbenzoate (CID 175424812) is 1-benzamidopropyl 3-butylbenzoate.
What is the SMILES notation for 1-benzamidopropyl 3-butylbenzoate?
The canonical SMILES for 1-benzamidopropyl 3-butylbenzoate is CCCCc1cccc(C(=O)OC(CC)NC(=O)c2ccccc2)c1.
What is the InChIKey of 1-benzamidopropyl 3-butylbenzoate?
The InChIKey is VDSMPDWRDVPBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-3-5-10-16-11-9-14-18(15-16)21(24)25-19(4-2)22-20(23)17-12-7-6-8-13-17/h6-9,11-15,19H,3-5,10H2,1-2H3,(H,22,23).
What are the key properties of 1-benzamidopropyl 3-butylbenzoate?
1-benzamidopropyl 3-butylbenzoate has a molecular weight of 339.44 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzamidopropyl 3-butylbenzoate is sourced from PubChem (CID 175424812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).