4-butoxy-N-[2-[[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide

C21H31N3O4 — CID 97027635

IUPAC4-butoxy-N-[2-[[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCC(=O)N[C@@H]2CCN(C(=O)C(C)C)C2)cc1
InChIInChI=1S/C21H31N3O4/c1-4-5-12-28-18-8-6-16(7-9-18)20(26)22-13-19(25)23-17-10-11-24(14-17)21(27)15(2)3/h6-9,15,17H,4-5,10-14H2,1-3H3,(H,22,26)(H,23,25)/t17-/m1/s1
InChIKeyBITKOHLRBMUHSO-QGZVFWFLSA-N
MW389.50 g/mol
LogP1.97
Rot. Bonds9

About 4-butoxy-N-[2-[[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide

4-butoxy-N-[2-[[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide (PubChem CID 97027635) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is 4-butoxy-N-[2-[[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[2-[[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide
PubChem CID97027635
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name4-butoxy-N-[2-[[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCC(=O)N[C@@H]2CCN(C(=O)C(C)C)C2)cc1
InChIInChI=1S/C21H31N3O4/c1-4-5-12-28-18-8-6-16(7-9-18)20(26)22-13-19(25)23-17-10-11-24(14-17)21(27)15(2)3/h6-9,15,17H,4-5,10-14H2,1-3H3,(H,22,26)(H,23,25)/t17-/m1/s1
InChIKeyBITKOHLRBMUHSO-QGZVFWFLSA-N
XLogP1.97
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-N-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]benzamide
CID 24982875
N-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-4-butoxybenzamide
CID 24818401
4-butoxy-N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]benzamide
CID 55428317
4-butoxy-N-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]benzamide
CID 2544715
4-butoxy-N-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoethyl]benzamide
CID 60589470
N-[2-oxo-2-[[1-[2-(4-propylphenoxy)acetyl]piperidin-4-yl]amino]ethyl]benzamide
CID 108550430
2-(4-chlorophenoxy)-N-[1-(2-methylpropanoyl)piperidin-4-yl]acetamide
CID 32542579
4-butoxy-N-cyclobutylbenzamide
CID 71449411
ethyl 4-[[2-(4-butoxybenzoyl)oxyacetyl]amino]piperidine-1-carboxylate
CID 34321831
N-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-4-butoxybenzamide
CID 46653980
4-butoxy-N-[2-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 38321399
4-tert-butyl-N-[3-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]-3-oxopropyl]benzamide
CID 32541124

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[2-[[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide?
The IUPAC name of 4-butoxy-N-[2-[[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide (CID 97027635) is 4-butoxy-N-[2-[[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-butoxy-N-[2-[[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for 4-butoxy-N-[2-[[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide is CCCCOc1ccc(C(=O)NCC(=O)N[C@@H]2CCN(C(=O)C(C)C)C2)cc1.
What is the InChIKey of 4-butoxy-N-[2-[[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide?
The InChIKey is BITKOHLRBMUHSO-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-4-5-12-28-18-8-6-16(7-9-18)20(26)22-13-19(25)23-17-10-11-24(14-17)21(27)15(2)3/h6-9,15,17H,4-5,10-14H2,1-3H3,(H,22,26)(H,23,25)/t17-/m1/s1.
What are the key properties of 4-butoxy-N-[2-[[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide?
4-butoxy-N-[2-[[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide has a molecular weight of 389.50 g/mol, XLogP of 1.97, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[2-[[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 97027635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).