2-(butanoylamino)-3,5-dichloro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide

C21H24Cl2N4O2 — CID 60544444

IUPAC2-(butanoylamino)-3,5-dichloro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide
SMILESCCCC(=O)Nc1c(Cl)cc(Cl)cc1C(=O)NCc1ccnc(N2CCCC2)c1
InChIInChI=1S/C21H24Cl2N4O2/c1-2-5-19(28)26-20-16(11-15(22)12-17(20)23)21(29)25-13-14-6-7-24-18(10-14)27-8-3-4-9-27/h6-7,10-12H,2-5,8-9,13H2,1H3,(H,25,29)(H,26,28)
InChIKeyZQWHRKUWTCQPSH-UHFFFAOYSA-N
MW435.36 g/mol
LogP4.66
Rot. Bonds7

About 2-(butanoylamino)-3,5-dichloro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide

2-(butanoylamino)-3,5-dichloro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide (PubChem CID 60544444) has the molecular formula C21H24Cl2N4O2 and a molecular weight of 435.36 g/mol. Its IUPAC name is 2-(butanoylamino)-3,5-dichloro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name2-(butanoylamino)-3,5-dichloro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide
PubChem CID60544444
Molecular FormulaC21H24Cl2N4O2
Molecular Weight435.36 g/mol
Exact Mass434.13
IUPAC Name2-(butanoylamino)-3,5-dichloro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide
SMILESCCCC(=O)Nc1c(Cl)cc(Cl)cc1C(=O)NCc1ccnc(N2CCCC2)c1
InChIInChI=1S/C21H24Cl2N4O2/c1-2-5-19(28)26-20-16(11-15(22)12-17(20)23)21(29)25-13-14-6-7-24-18(10-14)27-8-3-4-9-27/h6-7,10-12H,2-5,8-9,13H2,1H3,(H,25,29)(H,26,28)
InChIKeyZQWHRKUWTCQPSH-UHFFFAOYSA-N
XLogP4.66
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(butanoylamino)-3,5-dichloro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide?
The IUPAC name of 2-(butanoylamino)-3,5-dichloro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide (CID 60544444) is 2-(butanoylamino)-3,5-dichloro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide.
What is the SMILES notation for 2-(butanoylamino)-3,5-dichloro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide?
The canonical SMILES for 2-(butanoylamino)-3,5-dichloro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide is CCCC(=O)Nc1c(Cl)cc(Cl)cc1C(=O)NCc1ccnc(N2CCCC2)c1.
What is the InChIKey of 2-(butanoylamino)-3,5-dichloro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide?
The InChIKey is ZQWHRKUWTCQPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4O2/c1-2-5-19(28)26-20-16(11-15(22)12-17(20)23)21(29)25-13-14-6-7-24-18(10-14)27-8-3-4-9-27/h6-7,10-12H,2-5,8-9,13H2,1H3,(H,25,29)(H,26,28).
What are the key properties of 2-(butanoylamino)-3,5-dichloro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide?
2-(butanoylamino)-3,5-dichloro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide has a molecular weight of 435.36 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butanoylamino)-3,5-dichloro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide is sourced from PubChem (CID 60544444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).