N-(2-benzoylphenyl)formamide;tert-butyl formate;1,2-dimethylpyrrolidine;ethane

C27H40N2O4 — CID 144620619

IUPACN-(2-benzoylphenyl)formamide;tert-butyl formate;1,2-dimethylpyrrolidine;ethane
SMILESCC.CC(C)(C)OC=O.CC1CCCN1C.O=CNc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C14H11NO2.C6H13N.C5H10O2.C2H6/c16-10-15-13-9-5-4-8-12(13)14(17)11-6-2-1-3-7-11;1-6-4-3-5-7(6)2;1-5(2,3)7-4-6;1-2/h1-10H,(H,15,16);6H,3-5H2,1-2H3;4H,1-3H3;1-2H3
InChIKeyFGYAQCQJRMGIAF-UHFFFAOYSA-N
MW456.63 g/mol
LogP5.57
Rot. Bonds5

About N-(2-benzoylphenyl)formamide;tert-butyl formate;1,2-dimethylpyrrolidine;ethane

N-(2-benzoylphenyl)formamide;tert-butyl formate;1,2-dimethylpyrrolidine;ethane (PubChem CID 144620619) has the molecular formula C27H40N2O4 and a molecular weight of 456.63 g/mol. Its IUPAC name is N-(2-benzoylphenyl)formamide;tert-butyl formate;1,2-dimethylpyrrolidine;ethane.

Molecular Properties

Compound NameN-(2-benzoylphenyl)formamide;tert-butyl formate;1,2-dimethylpyrrolidine;ethane
PubChem CID144620619
Molecular FormulaC27H40N2O4
Molecular Weight456.63 g/mol
Exact Mass456.30
IUPAC NameN-(2-benzoylphenyl)formamide;tert-butyl formate;1,2-dimethylpyrrolidine;ethane
SMILESCC.CC(C)(C)OC=O.CC1CCCN1C.O=CNc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C14H11NO2.C6H13N.C5H10O2.C2H6/c16-10-15-13-9-5-4-8-12(13)14(17)11-6-2-1-3-7-11;1-6-4-3-5-7(6)2;1-5(2,3)7-4-6;1-2/h1-10H,(H,15,16);6H,3-5H2,1-2H3;4H,1-3H3;1-2H3
InChIKeyFGYAQCQJRMGIAF-UHFFFAOYSA-N
XLogP5.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[1-[(2S)-1-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-2-yl]ethylamino]phenyl]-phenylmethanone
CID 139353533
[2-(ethylamino)phenyl]-phenylmethanone
CID 3661027
2-formamido-N-(4-methylpiperazin-1-yl)benzamide
CID 168653894
tert-butyl formate;(4-methylphenyl) 1-methylpyrrolidine-2-carboxylate
CID 143111338
N-(2-benzoylphenyl)cyclopropanecarboxamide
CID 607537
(2R)-N-(2-benzoylphenyl)pyrrolidine-2-carboxamide;tert-butyl (2R)-2-[(2-benzoylphenyl)carbamoyl]pyrrolidine-1-carboxylate;diiodovanadium;triiodovanadium;hydrochloride
CID 158498244
N-(2-benzoyl-4-fluorophenyl)formamide
CID 168651173
N-(2-benzoylphenyl)-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]acetamide
CID 27224348
N-(2-benzoylphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 614237
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
tert-butyl N-[[1-(2-benzoylbenzoyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 60587387
N-[2-(1-phenylethenyl)phenyl]formamide
CID 14909514

Frequently Asked Questions

What is the IUPAC name of N-(2-benzoylphenyl)formamide;tert-butyl formate;1,2-dimethylpyrrolidine;ethane?
The IUPAC name of N-(2-benzoylphenyl)formamide;tert-butyl formate;1,2-dimethylpyrrolidine;ethane (CID 144620619) is N-(2-benzoylphenyl)formamide;tert-butyl formate;1,2-dimethylpyrrolidine;ethane.
What is the SMILES notation for N-(2-benzoylphenyl)formamide;tert-butyl formate;1,2-dimethylpyrrolidine;ethane?
The canonical SMILES for N-(2-benzoylphenyl)formamide;tert-butyl formate;1,2-dimethylpyrrolidine;ethane is CC.CC(C)(C)OC=O.CC1CCCN1C.O=CNc1ccccc1C(=O)c1ccccc1.
What is the InChIKey of N-(2-benzoylphenyl)formamide;tert-butyl formate;1,2-dimethylpyrrolidine;ethane?
The InChIKey is FGYAQCQJRMGIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2.C6H13N.C5H10O2.C2H6/c16-10-15-13-9-5-4-8-12(13)14(17)11-6-2-1-3-7-11;1-6-4-3-5-7(6)2;1-5(2,3)7-4-6;1-2/h1-10H,(H,15,16);6H,3-5H2,1-2H3;4H,1-3H3;1-2H3.
What are the key properties of N-(2-benzoylphenyl)formamide;tert-butyl formate;1,2-dimethylpyrrolidine;ethane?
N-(2-benzoylphenyl)formamide;tert-butyl formate;1,2-dimethylpyrrolidine;ethane has a molecular weight of 456.63 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzoylphenyl)formamide;tert-butyl formate;1,2-dimethylpyrrolidine;ethane is sourced from PubChem (CID 144620619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).