N-[2-(3,4-dichlorophenyl)-4-hydroxybutyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide

C20H21Cl2N5O3 — CID 18354454

IUPACN-[2-(3,4-dichlorophenyl)-4-hydroxybutyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide
SMILESCOc1ccc(-n2cnnn2)cc1C(=O)N(C)CC(CCO)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H21Cl2N5O3/c1-26(11-14(7-8-28)13-3-5-17(21)18(22)9-13)20(29)16-10-15(4-6-19(16)30-2)27-12-23-24-25-27/h3-6,9-10,12,14,28H,7-8,11H2,1-2H3
InChIKeyUYDXFRMOGKBFTR-UHFFFAOYSA-N
MW450.33 g/mol
LogP3.22
Rot. Bonds8

About N-[2-(3,4-dichlorophenyl)-4-hydroxybutyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide

N-[2-(3,4-dichlorophenyl)-4-hydroxybutyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide (PubChem CID 18354454) has the molecular formula C20H21Cl2N5O3 and a molecular weight of 450.33 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-hydroxybutyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-4-hydroxybutyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide
PubChem CID18354454
Molecular FormulaC20H21Cl2N5O3
Molecular Weight450.33 g/mol
Exact Mass449.10
IUPAC NameN-[2-(3,4-dichlorophenyl)-4-hydroxybutyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide
SMILESCOc1ccc(-n2cnnn2)cc1C(=O)N(C)CC(CCO)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H21Cl2N5O3/c1-26(11-14(7-8-28)13-3-5-17(21)18(22)9-13)20(29)16-10-15(4-6-19(16)30-2)27-12-23-24-25-27/h3-6,9-10,12,14,28H,7-8,11H2,1-2H3
InChIKeyUYDXFRMOGKBFTR-UHFFFAOYSA-N
XLogP3.22
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4-hydroxybutyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-hydroxybutyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide (CID 18354454) is N-[2-(3,4-dichlorophenyl)-4-hydroxybutyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-hydroxybutyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-hydroxybutyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide is COc1ccc(-n2cnnn2)cc1C(=O)N(C)CC(CCO)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4-hydroxybutyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide?
The InChIKey is UYDXFRMOGKBFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N5O3/c1-26(11-14(7-8-28)13-3-5-17(21)18(22)9-13)20(29)16-10-15(4-6-19(16)30-2)27-12-23-24-25-27/h3-6,9-10,12,14,28H,7-8,11H2,1-2H3.
What are the key properties of N-[2-(3,4-dichlorophenyl)-4-hydroxybutyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide?
N-[2-(3,4-dichlorophenyl)-4-hydroxybutyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide has a molecular weight of 450.33 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)-4-hydroxybutyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 18354454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).