2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-(5-methoxy-2-pyridinyl)benzamide

C21H25ClN2O3 — CID 46887514

IUPAC2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-(5-methoxy-2-pyridinyl)benzamide
SMILESCOc1ccc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nc1
InChIInChI=1S/C21H25ClN2O3/c1-27-16-7-9-19(23-13-16)15-6-8-18(22)17(12-15)20(25)24-14-21(26)10-4-2-3-5-11-21/h6-9,12-13,26H,2-5,10-11,14H2,1H3,(H,24,25)
InChIKeyLPRKPVQIINGULW-UHFFFAOYSA-N
MW388.90 g/mol
LogP4.23
Rot. Bonds5

About 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-(5-methoxy-2-pyridinyl)benzamide

2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-(5-methoxy-2-pyridinyl)benzamide (PubChem CID 46887514) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-(5-methoxy-2-pyridinyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-(5-methoxy-2-pyridinyl)benzamide
PubChem CID46887514
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC Name2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-(5-methoxy-2-pyridinyl)benzamide
SMILESCOc1ccc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nc1
InChIInChI=1S/C21H25ClN2O3/c1-27-16-7-9-19(23-13-16)15-6-8-18(22)17(12-15)20(25)24-14-21(26)10-4-2-3-5-11-21/h6-9,12-13,26H,2-5,10-11,14H2,1H3,(H,24,25)
InChIKeyLPRKPVQIINGULW-UHFFFAOYSA-N
XLogP4.23
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-(5-methoxy-2-pyridinyl)benzamide?
The IUPAC name of 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-(5-methoxy-2-pyridinyl)benzamide (CID 46887514) is 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-(5-methoxy-2-pyridinyl)benzamide.
What is the SMILES notation for 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-(5-methoxy-2-pyridinyl)benzamide?
The canonical SMILES for 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-(5-methoxy-2-pyridinyl)benzamide is COc1ccc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nc1.
What is the InChIKey of 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-(5-methoxy-2-pyridinyl)benzamide?
The InChIKey is LPRKPVQIINGULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c1-27-16-7-9-19(23-13-16)15-6-8-18(22)17(12-15)20(25)24-14-21(26)10-4-2-3-5-11-21/h6-9,12-13,26H,2-5,10-11,14H2,1H3,(H,24,25).
What are the key properties of 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-(5-methoxy-2-pyridinyl)benzamide?
2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-(5-methoxy-2-pyridinyl)benzamide has a molecular weight of 388.90 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-(5-methoxy-2-pyridinyl)benzamide is sourced from PubChem (CID 46887514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).