1-anilinopropyl 3,4-dipropylbenzoate

C22H29NO2 — CID 175117414

IUPAC1-anilinopropyl 3,4-dipropylbenzoate
SMILESCCCc1ccc(C(=O)OC(CC)Nc2ccccc2)cc1CCC
InChIInChI=1S/C22H29NO2/c1-4-10-17-14-15-19(16-18(17)11-5-2)22(24)25-21(6-3)23-20-12-8-7-9-13-20/h7-9,12-16,21,23H,4-6,10-11H2,1-3H3
InChIKeyBLIXPSZBHJSVEW-UHFFFAOYSA-N
MW339.48 g/mol
LogP5.60
Rot. Bonds9

About 1-anilinopropyl 3,4-dipropylbenzoate

1-anilinopropyl 3,4-dipropylbenzoate (PubChem CID 175117414) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 1-anilinopropyl 3,4-dipropylbenzoate.

Molecular Properties

Compound Name1-anilinopropyl 3,4-dipropylbenzoate
PubChem CID175117414
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name1-anilinopropyl 3,4-dipropylbenzoate
SMILESCCCc1ccc(C(=O)OC(CC)Nc2ccccc2)cc1CCC
InChIInChI=1S/C22H29NO2/c1-4-10-17-14-15-19(16-18(17)11-5-2)22(24)25-21(6-3)23-20-12-8-7-9-13-20/h7-9,12-16,21,23H,4-6,10-11H2,1-3H3
InChIKeyBLIXPSZBHJSVEW-UHFFFAOYSA-N
XLogP5.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.48
LogP ≤ 55.60
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-butylbenzoate
CID 175424812
methyl 3-[(1R)-1-phenylethyl]-4-propylbenzoate
CID 170646622
1-benzamidopropyl 3-ethylbenzoate
CID 175424827
2-(2-propylphenyl)acetic acid
CID 46897017
dimethyl 2-propylbenzene-1,4-dicarboxylate
CID 161443646
ethyl 3,4-dibutylbenzoate
CID 166060053
1-(benzylamino)propyl 4-methylbenzoate
CID 175401955
(1-anilino-1-oxopropan-2-yl) 5-methyl-4-propylthiophene-2-carboxylate
CID 16516818
1-aminopropyl benzoate;copper
CID 70588917
4-[carboxy(phenyl)methoxy]-3,5-dipropylbenzoic acid
CID 19080432
methyl (2R)-2-anilinobutanoate
CID 51891380
propan-2-yl 4-(butan-2-ylamino)benzoate
CID 43684062

Frequently Asked Questions

What is the IUPAC name of 1-anilinopropyl 3,4-dipropylbenzoate?
The IUPAC name of 1-anilinopropyl 3,4-dipropylbenzoate (CID 175117414) is 1-anilinopropyl 3,4-dipropylbenzoate.
What is the SMILES notation for 1-anilinopropyl 3,4-dipropylbenzoate?
The canonical SMILES for 1-anilinopropyl 3,4-dipropylbenzoate is CCCc1ccc(C(=O)OC(CC)Nc2ccccc2)cc1CCC.
What is the InChIKey of 1-anilinopropyl 3,4-dipropylbenzoate?
The InChIKey is BLIXPSZBHJSVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2/c1-4-10-17-14-15-19(16-18(17)11-5-2)22(24)25-21(6-3)23-20-12-8-7-9-13-20/h7-9,12-16,21,23H,4-6,10-11H2,1-3H3.
What are the key properties of 1-anilinopropyl 3,4-dipropylbenzoate?
1-anilinopropyl 3,4-dipropylbenzoate has a molecular weight of 339.48 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilinopropyl 3,4-dipropylbenzoate is sourced from PubChem (CID 175117414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).