4-tert-butyl-N-[3-[2-(2-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]benzamide

C25H32N2O2 — CID 55888906

IUPAC4-tert-butyl-N-[3-[2-(2-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]benzamide
SMILESCc1ccccc1C1CCCN1C(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H32N2O2/c1-18-8-5-6-9-21(18)22-10-7-17-27(22)23(28)15-16-26-24(29)19-11-13-20(14-12-19)25(2,3)4/h5-6,8-9,11-14,22H,7,10,15-17H2,1-4H3,(H,26,29)
InChIKeyIHZOJAWRWQBNLD-UHFFFAOYSA-N
MW392.54 g/mol
LogP4.78
Rot. Bonds5

About 4-tert-butyl-N-[3-[2-(2-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]benzamide

4-tert-butyl-N-[3-[2-(2-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]benzamide (PubChem CID 55888906) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[2-(2-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[2-(2-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]benzamide
PubChem CID55888906
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Name4-tert-butyl-N-[3-[2-(2-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]benzamide
SMILESCc1ccccc1C1CCCN1C(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H32N2O2/c1-18-8-5-6-9-21(18)22-10-7-17-27(22)23(28)15-16-26-24(29)19-11-13-20(14-12-19)25(2,3)4/h5-6,8-9,11-14,22H,7,10,15-17H2,1-4H3,(H,26,29)
InChIKeyIHZOJAWRWQBNLD-UHFFFAOYSA-N
XLogP4.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
2-(cyclopropylmethylamino)-1-[2-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 60947838
2-(cyclopropylamino)-1-[2-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 54872354
3-amino-2,2-dimethyl-1-[2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 115426438
1-[3-[(4-tert-butylbenzoyl)amino]propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55965832
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 99785362
(3R,6S)-1-[3-[(4-tert-butylbenzoyl)amino]propanoyl]-6-methylpiperidine-3-carboxamide
CID 51957513
(3S,6R)-1-[3-[(4-tert-butylbenzoyl)amino]propanoyl]-6-methylpiperidine-3-carboxamide
CID 51957510
1-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 99582849
1-[3-[(4-tert-butylbenzoyl)amino]propanoyl]piperidine-4-carboxylic acid
CID 119349224
N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-tert-butylbenzamide
CID 9296439
4-chloro-N-[4-oxo-4-(2-phenylpyrrolidin-1-yl)butyl]benzamide
CID 51318885

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[2-(2-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[2-(2-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]benzamide (CID 55888906) is 4-tert-butyl-N-[3-[2-(2-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[2-(2-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[2-(2-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]benzamide is Cc1ccccc1C1CCCN1C(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-[2-(2-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]benzamide?
The InChIKey is IHZOJAWRWQBNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2/c1-18-8-5-6-9-21(18)22-10-7-17-27(22)23(28)15-16-26-24(29)19-11-13-20(14-12-19)25(2,3)4/h5-6,8-9,11-14,22H,7,10,15-17H2,1-4H3,(H,26,29).
What are the key properties of 4-tert-butyl-N-[3-[2-(2-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]benzamide?
4-tert-butyl-N-[3-[2-(2-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]benzamide has a molecular weight of 392.54 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[2-(2-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]benzamide is sourced from PubChem (CID 55888906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).