N-(3-aminopropyl)-N-[[2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]-2-phenylmethoxybenzamide

C31H31ClN2O2S — CID 71214627

IUPACN-(3-aminopropyl)-N-[[2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]-2-phenylmethoxybenzamide
SMILESNCCCN(Cc1ccccc1SCc1ccc(Cl)cc1)C(=O)c1ccccc1OCc1ccccc1
InChIInChI=1S/C31H31ClN2O2S/c32-27-17-15-25(16-18-27)23-37-30-14-7-4-11-26(30)21-34(20-8-19-33)31(35)28-12-5-6-13-29(28)36-22-24-9-2-1-3-10-24/h1-7,9-18H,8,19-23,33H2
InChIKeyHTAKUWSYTISUHO-UHFFFAOYSA-N
MW531.12 g/mol
LogP7.20
Rot. Bonds12

About N-(3-aminopropyl)-N-[[2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]-2-phenylmethoxybenzamide

N-(3-aminopropyl)-N-[[2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]-2-phenylmethoxybenzamide (PubChem CID 71214627) has the molecular formula C31H31ClN2O2S and a molecular weight of 531.12 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[[2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]-2-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[[2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]-2-phenylmethoxybenzamide
PubChem CID71214627
Molecular FormulaC31H31ClN2O2S
Molecular Weight531.12 g/mol
Exact Mass530.18
IUPAC NameN-(3-aminopropyl)-N-[[2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]-2-phenylmethoxybenzamide
SMILESNCCCN(Cc1ccccc1SCc1ccc(Cl)cc1)C(=O)c1ccccc1OCc1ccccc1
InChIInChI=1S/C31H31ClN2O2S/c32-27-17-15-25(16-18-27)23-37-30-14-7-4-11-26(30)21-34(20-8-19-33)31(35)28-12-5-6-13-29(28)36-22-24-9-2-1-3-10-24/h1-7,9-18H,8,19-23,33H2
InChIKeyHTAKUWSYTISUHO-UHFFFAOYSA-N
XLogP7.20
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.12
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-aminopropyl)-N-[(3-chloro-4-fluorophenyl)methyl]-2-phenylmethoxybenzamide
CID 71214624
N-(3-aminopropyl)-2-phenylmethoxy-N-[(2,3,6-trichlorophenyl)methyl]benzamide
CID 71214509
methyl 4-[[3-aminopropyl-(2-phenylmethoxybenzoyl)amino]methyl]benzoate
CID 143404942
N-(3-aminopropyl)-N-[(3-methoxyphenyl)methyl]-2-phenylmethoxybenzamide
CID 143404934
N-(3-aminopropyl)-N-[(3-methylthiophen-2-yl)methyl]-2-phenylmethoxybenzamide
CID 71214568
N-(3-aminopropyl)-N-[(4-fluorophenyl)methyl]-2-[(3-methylphenyl)methoxy]benzamide
CID 71214650
N-(3-aminopropyl)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(2-phenylethyl)benzamide
CID 71214522
2-[(4-chlorophenyl)methoxy]benzoic acid
CID 2360737
1-[2-[(4-chlorophenyl)methoxy]phenyl]ethanone
CID 2763955
N-[(4-chlorophenyl)methyl]-4-ethoxy-N-(2-hydrazinylethyl)-2-phenylmethoxybenzamide
CID 71214567
1-[2-[(4-chlorophenyl)methoxy]phenyl]-2-hydroxyethanone
CID 141334810
2-[[4-[2-[2-(4-chlorophenyl)ethyl-heptylamino]-2-oxoethyl]phenyl]methoxy]benzoic acid
CID 10436753

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[[2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]-2-phenylmethoxybenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[[2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]-2-phenylmethoxybenzamide (CID 71214627) is N-(3-aminopropyl)-N-[[2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]-2-phenylmethoxybenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[[2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]-2-phenylmethoxybenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[[2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]-2-phenylmethoxybenzamide is NCCCN(Cc1ccccc1SCc1ccc(Cl)cc1)C(=O)c1ccccc1OCc1ccccc1.
What is the InChIKey of N-(3-aminopropyl)-N-[[2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]-2-phenylmethoxybenzamide?
The InChIKey is HTAKUWSYTISUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN2O2S/c32-27-17-15-25(16-18-27)23-37-30-14-7-4-11-26(30)21-34(20-8-19-33)31(35)28-12-5-6-13-29(28)36-22-24-9-2-1-3-10-24/h1-7,9-18H,8,19-23,33H2.
What are the key properties of N-(3-aminopropyl)-N-[[2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]-2-phenylmethoxybenzamide?
N-(3-aminopropyl)-N-[[2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]-2-phenylmethoxybenzamide has a molecular weight of 531.12 g/mol, XLogP of 7.20, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[[2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]-2-phenylmethoxybenzamide is sourced from PubChem (CID 71214627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).