N-[3-[2-[benzyl(methyl)amino]ethoxy]propylcarbamoyl]-N-sulfanylbenzamide

C21H27N3O3S — CID 57080652

IUPACN-[3-[2-[benzyl(methyl)amino]ethoxy]propylcarbamoyl]-N-sulfanylbenzamide
SMILESCN(CCOCCCNC(=O)N(S)C(=O)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H27N3O3S/c1-23(17-18-9-4-2-5-10-18)14-16-27-15-8-13-22-21(26)24(28)20(25)19-11-6-3-7-12-19/h2-7,9-12,28H,8,13-17H2,1H3,(H,22,26)
InChIKeyXFLCKDVAKYEGOW-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.22
Rot. Bonds10

About N-[3-[2-[benzyl(methyl)amino]ethoxy]propylcarbamoyl]-N-sulfanylbenzamide

N-[3-[2-[benzyl(methyl)amino]ethoxy]propylcarbamoyl]-N-sulfanylbenzamide (PubChem CID 57080652) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is N-[3-[2-[benzyl(methyl)amino]ethoxy]propylcarbamoyl]-N-sulfanylbenzamide.

Molecular Properties

Compound NameN-[3-[2-[benzyl(methyl)amino]ethoxy]propylcarbamoyl]-N-sulfanylbenzamide
PubChem CID57080652
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC NameN-[3-[2-[benzyl(methyl)amino]ethoxy]propylcarbamoyl]-N-sulfanylbenzamide
SMILESCN(CCOCCCNC(=O)N(S)C(=O)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H27N3O3S/c1-23(17-18-9-4-2-5-10-18)14-16-27-15-8-13-22-21(26)24(28)20(25)19-11-6-3-7-12-19/h2-7,9-12,28H,8,13-17H2,1H3,(H,22,26)
InChIKeyXFLCKDVAKYEGOW-UHFFFAOYSA-N
XLogP3.22
TPSA61.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-[2-[2-[2-[2-[2-[benzyl(methyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-1-ol
CID 176613357
N-(2-phenylmethoxyethylcarbamoyl)-N-sulfanylbenzamide
CID 57253110
N-benzyl-N-methyl-2-(3-phenylpropoxy)ethanamine;oxalic acid
CID 70694657
N-benzyl-N-methyl-2-(3-phenylpropoxy)ethanamine
CID 70694658
1-benzyl-3-(3-methoxypropyl)-1-methylurea
CID 108988118
N-[3-[benzyl(methyl)amino]propyl]-2,2,2-trifluoroacetamide
CID 62490939
N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-chlorobenzamide
CID 10431427
N-[3-[3-[benzyl(methyl)amino]propylamino]-3-oxopropyl]benzamide
CID 41306011
3-[benzyl(methyl)amino]-N-(3-phenylpropyl)propanamide
CID 109020589
1-benzyl-1-(2-methoxyethyl)-3-pentylurea
CID 86913997
N-(3-phenylmethoxypropyl)benzamide
CID 60701514
1-[2-[benzyl(methyl)amino]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111392568

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[benzyl(methyl)amino]ethoxy]propylcarbamoyl]-N-sulfanylbenzamide?
The IUPAC name of N-[3-[2-[benzyl(methyl)amino]ethoxy]propylcarbamoyl]-N-sulfanylbenzamide (CID 57080652) is N-[3-[2-[benzyl(methyl)amino]ethoxy]propylcarbamoyl]-N-sulfanylbenzamide.
What is the SMILES notation for N-[3-[2-[benzyl(methyl)amino]ethoxy]propylcarbamoyl]-N-sulfanylbenzamide?
The canonical SMILES for N-[3-[2-[benzyl(methyl)amino]ethoxy]propylcarbamoyl]-N-sulfanylbenzamide is CN(CCOCCCNC(=O)N(S)C(=O)c1ccccc1)Cc1ccccc1.
What is the InChIKey of N-[3-[2-[benzyl(methyl)amino]ethoxy]propylcarbamoyl]-N-sulfanylbenzamide?
The InChIKey is XFLCKDVAKYEGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-23(17-18-9-4-2-5-10-18)14-16-27-15-8-13-22-21(26)24(28)20(25)19-11-6-3-7-12-19/h2-7,9-12,28H,8,13-17H2,1H3,(H,22,26).
What are the key properties of N-[3-[2-[benzyl(methyl)amino]ethoxy]propylcarbamoyl]-N-sulfanylbenzamide?
N-[3-[2-[benzyl(methyl)amino]ethoxy]propylcarbamoyl]-N-sulfanylbenzamide has a molecular weight of 401.53 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[benzyl(methyl)amino]ethoxy]propylcarbamoyl]-N-sulfanylbenzamide is sourced from PubChem (CID 57080652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).