N-[[1-(2-chloropyrimidin-4-yl)azepan-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzamide

C27H29Cl3N4O2 — CID 142150003

IUPACN-[[1-(2-chloropyrimidin-4-yl)azepan-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC2CCCN(c3ccnc(Cl)n3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H29Cl3N4O2/c1-18-4-5-21(15-24(18)36-14-10-20-6-7-22(28)16-23(20)29)26(35)32-17-19-3-2-12-34(13-9-19)25-8-11-31-27(30)33-25/h4-8,11,15-16,19H,2-3,9-10,12-14,17H2,1H3,(H,32,35)
InChIKeyWNDKQWUYNJZGHI-UHFFFAOYSA-N
MW547.91 g/mol
LogP6.40
Rot. Bonds8

About N-[[1-(2-chloropyrimidin-4-yl)azepan-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzamide

N-[[1-(2-chloropyrimidin-4-yl)azepan-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzamide (PubChem CID 142150003) has the molecular formula C27H29Cl3N4O2 and a molecular weight of 547.91 g/mol. Its IUPAC name is N-[[1-(2-chloropyrimidin-4-yl)azepan-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzamide.

Molecular Properties

Compound NameN-[[1-(2-chloropyrimidin-4-yl)azepan-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzamide
PubChem CID142150003
Molecular FormulaC27H29Cl3N4O2
Molecular Weight547.91 g/mol
Exact Mass546.14
IUPAC NameN-[[1-(2-chloropyrimidin-4-yl)azepan-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC2CCCN(c3ccnc(Cl)n3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H29Cl3N4O2/c1-18-4-5-21(15-24(18)36-14-10-20-6-7-22(28)16-23(20)29)26(35)32-17-19-3-2-12-34(13-9-19)25-8-11-31-27(30)33-25/h4-8,11,15-16,19H,2-3,9-10,12-14,17H2,1H3,(H,32,35)
InChIKeyWNDKQWUYNJZGHI-UHFFFAOYSA-N
XLogP6.40
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.91
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chloropyrimidin-4-yl)azepan-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzamide?
The IUPAC name of N-[[1-(2-chloropyrimidin-4-yl)azepan-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzamide (CID 142150003) is N-[[1-(2-chloropyrimidin-4-yl)azepan-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzamide.
What is the SMILES notation for N-[[1-(2-chloropyrimidin-4-yl)azepan-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzamide?
The canonical SMILES for N-[[1-(2-chloropyrimidin-4-yl)azepan-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzamide is Cc1ccc(C(=O)NCC2CCCN(c3ccnc(Cl)n3)CC2)cc1OCCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[1-(2-chloropyrimidin-4-yl)azepan-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzamide?
The InChIKey is WNDKQWUYNJZGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl3N4O2/c1-18-4-5-21(15-24(18)36-14-10-20-6-7-22(28)16-23(20)29)26(35)32-17-19-3-2-12-34(13-9-19)25-8-11-31-27(30)33-25/h4-8,11,15-16,19H,2-3,9-10,12-14,17H2,1H3,(H,32,35).
What are the key properties of N-[[1-(2-chloropyrimidin-4-yl)azepan-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzamide?
N-[[1-(2-chloropyrimidin-4-yl)azepan-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzamide has a molecular weight of 547.91 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chloropyrimidin-4-yl)azepan-4-yl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzamide is sourced from PubChem (CID 142150003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).