N-[[4-(aminomethyl)cyclohexyl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide

C24H30Cl2N2O3 — CID 11419907

IUPACN-[[4-(aminomethyl)cyclohexyl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCC2CCC(CN)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H30Cl2N2O3/c1-30-22-9-7-19(24(29)28-15-17-4-2-16(14-27)3-5-17)12-23(22)31-11-10-18-6-8-20(25)13-21(18)26/h6-9,12-13,16-17H,2-5,10-11,14-15,27H2,1H3,(H,28,29)
InChIKeyDPKSMFRDSXBELI-UHFFFAOYSA-N
MW465.42 g/mol
LogP5.12
Rot. Bonds9

About N-[[4-(aminomethyl)cyclohexyl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide

N-[[4-(aminomethyl)cyclohexyl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide (PubChem CID 11419907) has the molecular formula C24H30Cl2N2O3 and a molecular weight of 465.42 g/mol. Its IUPAC name is N-[[4-(aminomethyl)cyclohexyl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)cyclohexyl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide
PubChem CID11419907
Molecular FormulaC24H30Cl2N2O3
Molecular Weight465.42 g/mol
Exact Mass464.16
IUPAC NameN-[[4-(aminomethyl)cyclohexyl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCC2CCC(CN)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H30Cl2N2O3/c1-30-22-9-7-19(24(29)28-15-17-4-2-16(14-27)3-5-17)12-23(22)31-11-10-18-6-8-20(25)13-21(18)26/h6-9,12-13,16-17H,2-5,10-11,14-15,27H2,1H3,(H,28,29)
InChIKeyDPKSMFRDSXBELI-UHFFFAOYSA-N
XLogP5.12
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.42
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)cyclohexyl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide?
The IUPAC name of N-[[4-(aminomethyl)cyclohexyl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide (CID 11419907) is N-[[4-(aminomethyl)cyclohexyl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide.
What is the SMILES notation for N-[[4-(aminomethyl)cyclohexyl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide?
The canonical SMILES for N-[[4-(aminomethyl)cyclohexyl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide is COc1ccc(C(=O)NCC2CCC(CN)CC2)cc1OCCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[4-(aminomethyl)cyclohexyl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide?
The InChIKey is DPKSMFRDSXBELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N2O3/c1-30-22-9-7-19(24(29)28-15-17-4-2-16(14-27)3-5-17)12-23(22)31-11-10-18-6-8-20(25)13-21(18)26/h6-9,12-13,16-17H,2-5,10-11,14-15,27H2,1H3,(H,28,29).
What are the key properties of N-[[4-(aminomethyl)cyclohexyl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide?
N-[[4-(aminomethyl)cyclohexyl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide has a molecular weight of 465.42 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)cyclohexyl]methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide is sourced from PubChem (CID 11419907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).