4-cyano-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide;formic acid

C20H21N3O3 — CID 154912066

IUPAC4-cyano-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide;formic acid
SMILESN#Cc1ccc(C(=O)Nc2cccc(CN3CCCC3)c2)cc1.O=CO
InChIInChI=1S/C19H19N3O.CH2O2/c20-13-15-6-8-17(9-7-15)19(23)21-18-5-3-4-16(12-18)14-22-10-1-2-11-22;2-1-3/h3-9,12H,1-2,10-11,14H2,(H,21,23);1H,(H,2,3)
InChIKeyQUKFOEKBDIANNP-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.11
Rot. Bonds4

About 4-cyano-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide;formic acid

4-cyano-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide;formic acid (PubChem CID 154912066) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 4-cyano-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide;formic acid.

Molecular Properties

Compound Name4-cyano-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide;formic acid
PubChem CID154912066
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name4-cyano-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide;formic acid
SMILESN#Cc1ccc(C(=O)Nc2cccc(CN3CCCC3)c2)cc1.O=CO
InChIInChI=1S/C19H19N3O.CH2O2/c20-13-15-6-8-17(9-7-15)19(23)21-18-5-3-4-16(12-18)14-22-10-1-2-11-22;2-1-3/h3-9,12H,1-2,10-11,14H2,(H,21,23);1H,(H,2,3)
InChIKeyQUKFOEKBDIANNP-UHFFFAOYSA-N
XLogP3.11
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-piperidin-1-yl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide
CID 131945744
4-cyano-N-[3-(ethylaminomethyl)phenyl]benzamide
CID 43601262
1-(4-cyanophenyl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 38886855
N-[3-(methylcarbamoyl)phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide
CID 146121744
3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid
CID 146134371
4-[3-(azetidin-1-ylmethyl)benzoyl]benzonitrile
CID 24724847
3-fluoro-N-[3-(piperidin-1-ylmethyl)phenyl]benzamide
CID 34455176
N-[3-(ethylaminomethyl)phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide;dihydrochloride
CID 119438516
N-[3-(pyrrolidin-1-ylmethyl)phenyl]quinoxaline-6-carboxamide
CID 131906528
N-(3-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)benzamide
CID 19062870
N-[4-[[3-(piperidin-1-ylmethyl)phenyl]carbamoyl]phenyl]pyridine-2-carboxamide
CID 71893305
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[3-(piperidin-1-ylmethyl)phenyl]benzamide
CID 34453463

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide;formic acid?
The IUPAC name of 4-cyano-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide;formic acid (CID 154912066) is 4-cyano-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide;formic acid.
What is the SMILES notation for 4-cyano-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide;formic acid?
The canonical SMILES for 4-cyano-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide;formic acid is N#Cc1ccc(C(=O)Nc2cccc(CN3CCCC3)c2)cc1.O=CO.
What is the InChIKey of 4-cyano-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide;formic acid?
The InChIKey is QUKFOEKBDIANNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O.CH2O2/c20-13-15-6-8-17(9-7-15)19(23)21-18-5-3-4-16(12-18)14-22-10-1-2-11-22;2-1-3/h3-9,12H,1-2,10-11,14H2,(H,21,23);1H,(H,2,3).
What are the key properties of 4-cyano-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide;formic acid?
4-cyano-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide;formic acid has a molecular weight of 351.41 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide;formic acid is sourced from PubChem (CID 154912066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).