2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[2-[2-(methylamino)-2-oxoethyl]-2H-pyrrol-5-yl]benzamide

C22H28ClN3O3 — CID 71214342

IUPAC2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[2-[2-(methylamino)-2-oxoethyl]-2H-pyrrol-5-yl]benzamide
SMILESCNC(=O)CC1C=CC(c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)=N1
InChIInChI=1S/C22H28ClN3O3/c1-24-20(27)13-16-7-9-19(26-16)15-6-8-18(23)17(12-15)21(28)25-14-22(29)10-4-2-3-5-11-22/h6-9,12,16,29H,2-5,10-11,13-14H2,1H3,(H,24,27)(H,25,28)
InChIKeyJLRIPMBNJPJMAW-UHFFFAOYSA-N
MW417.94 g/mol
LogP3.02
Rot. Bonds6

About 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[2-[2-(methylamino)-2-oxoethyl]-2H-pyrrol-5-yl]benzamide

2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[2-[2-(methylamino)-2-oxoethyl]-2H-pyrrol-5-yl]benzamide (PubChem CID 71214342) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[2-[2-(methylamino)-2-oxoethyl]-2H-pyrrol-5-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[2-[2-(methylamino)-2-oxoethyl]-2H-pyrrol-5-yl]benzamide
PubChem CID71214342
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC Name2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[2-[2-(methylamino)-2-oxoethyl]-2H-pyrrol-5-yl]benzamide
SMILESCNC(=O)CC1C=CC(c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)=N1
InChIInChI=1S/C22H28ClN3O3/c1-24-20(27)13-16-7-9-19(26-16)15-6-8-18(23)17(12-15)21(28)25-14-22(29)10-4-2-3-5-11-22/h6-9,12,16,29H,2-5,10-11,13-14H2,1H3,(H,24,27)(H,25,28)
InChIKeyJLRIPMBNJPJMAW-UHFFFAOYSA-N
XLogP3.02
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[2-[2-(methylamino)-2-oxoethyl]-2H-pyrrol-5-yl]benzamide?
The IUPAC name of 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[2-[2-(methylamino)-2-oxoethyl]-2H-pyrrol-5-yl]benzamide (CID 71214342) is 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[2-[2-(methylamino)-2-oxoethyl]-2H-pyrrol-5-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[2-[2-(methylamino)-2-oxoethyl]-2H-pyrrol-5-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[2-[2-(methylamino)-2-oxoethyl]-2H-pyrrol-5-yl]benzamide is CNC(=O)CC1C=CC(c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)=N1.
What is the InChIKey of 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[2-[2-(methylamino)-2-oxoethyl]-2H-pyrrol-5-yl]benzamide?
The InChIKey is JLRIPMBNJPJMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O3/c1-24-20(27)13-16-7-9-19(26-16)15-6-8-18(23)17(12-15)21(28)25-14-22(29)10-4-2-3-5-11-22/h6-9,12,16,29H,2-5,10-11,13-14H2,1H3,(H,24,27)(H,25,28).
What are the key properties of 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[2-[2-(methylamino)-2-oxoethyl]-2H-pyrrol-5-yl]benzamide?
2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[2-[2-(methylamino)-2-oxoethyl]-2H-pyrrol-5-yl]benzamide has a molecular weight of 417.94 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[2-[2-(methylamino)-2-oxoethyl]-2H-pyrrol-5-yl]benzamide is sourced from PubChem (CID 71214342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).