N-[2-(cycloheptylamino)ethyl]-3-(3,4-dimethoxyphenyl)sulfanylpropanamide

C20H32N2O3S — CID 119620592

IUPACN-[2-(cycloheptylamino)ethyl]-3-(3,4-dimethoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(SCCC(=O)NCCNC2CCCCCC2)cc1OC
InChIInChI=1S/C20H32N2O3S/c1-24-18-10-9-17(15-19(18)25-2)26-14-11-20(23)22-13-12-21-16-7-5-3-4-6-8-16/h9-10,15-16,21H,3-8,11-14H2,1-2H3,(H,22,23)
InChIKeyKJNYEXAJXGHXMF-UHFFFAOYSA-N
MW380.55 g/mol
LogP3.61
Rot. Bonds10

About N-[2-(cycloheptylamino)ethyl]-3-(3,4-dimethoxyphenyl)sulfanylpropanamide

N-[2-(cycloheptylamino)ethyl]-3-(3,4-dimethoxyphenyl)sulfanylpropanamide (PubChem CID 119620592) has the molecular formula C20H32N2O3S and a molecular weight of 380.55 g/mol. Its IUPAC name is N-[2-(cycloheptylamino)ethyl]-3-(3,4-dimethoxyphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(cycloheptylamino)ethyl]-3-(3,4-dimethoxyphenyl)sulfanylpropanamide
PubChem CID119620592
Molecular FormulaC20H32N2O3S
Molecular Weight380.55 g/mol
Exact Mass380.21
IUPAC NameN-[2-(cycloheptylamino)ethyl]-3-(3,4-dimethoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(SCCC(=O)NCCNC2CCCCCC2)cc1OC
InChIInChI=1S/C20H32N2O3S/c1-24-18-10-9-17(15-19(18)25-2)26-14-11-20(23)22-13-12-21-16-7-5-3-4-6-8-16/h9-10,15-16,21H,3-8,11-14H2,1-2H3,(H,22,23)
InChIKeyKJNYEXAJXGHXMF-UHFFFAOYSA-N
XLogP3.61
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.55
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-amino-2-oxoethoxy)-N-[2-(cycloheptylamino)ethyl]-3-methoxybenzamide
CID 119619542
N-(2-amino-2-ethylbutyl)-3-(3,4-dimethoxyphenyl)sulfanylpropanamide;hydrochloride
CID 119642284
N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]cyclohexanecarboxamide
CID 108538969
3-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methylpiperidin-4-yl)propanamide
CID 120598164
N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-propan-2-yloxybenzamide;hydrochloride
CID 119620952
N-[2-(cycloheptylamino)ethyl]-3-(2-methoxyphenyl)butanamide
CID 119619663
3-(3,4-dimethoxyphenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119650803
N-[2-(cycloheptylamino)ethyl]-2-methoxybenzamide
CID 81487134
N-[2-(cycloheptylamino)ethyl]-3-phenoxypropanamide;hydrochloride
CID 119620109
N-[2-(cycloheptylamino)ethyl]-2-(3-methoxyphenyl)acetamide
CID 119619150
N-(2-amino-1-cyclopropylethyl)-3-(3,4-dimethoxyphenyl)sulfanylpropanamide;hydrochloride
CID 119615872
4-[3-[2-(cycloheptylamino)ethylamino]-3-oxopropoxy]benzamide;hydrochloride
CID 119620022

Frequently Asked Questions

What is the IUPAC name of N-[2-(cycloheptylamino)ethyl]-3-(3,4-dimethoxyphenyl)sulfanylpropanamide?
The IUPAC name of N-[2-(cycloheptylamino)ethyl]-3-(3,4-dimethoxyphenyl)sulfanylpropanamide (CID 119620592) is N-[2-(cycloheptylamino)ethyl]-3-(3,4-dimethoxyphenyl)sulfanylpropanamide.
What is the SMILES notation for N-[2-(cycloheptylamino)ethyl]-3-(3,4-dimethoxyphenyl)sulfanylpropanamide?
The canonical SMILES for N-[2-(cycloheptylamino)ethyl]-3-(3,4-dimethoxyphenyl)sulfanylpropanamide is COc1ccc(SCCC(=O)NCCNC2CCCCCC2)cc1OC.
What is the InChIKey of N-[2-(cycloheptylamino)ethyl]-3-(3,4-dimethoxyphenyl)sulfanylpropanamide?
The InChIKey is KJNYEXAJXGHXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3S/c1-24-18-10-9-17(15-19(18)25-2)26-14-11-20(23)22-13-12-21-16-7-5-3-4-6-8-16/h9-10,15-16,21H,3-8,11-14H2,1-2H3,(H,22,23).
What are the key properties of N-[2-(cycloheptylamino)ethyl]-3-(3,4-dimethoxyphenyl)sulfanylpropanamide?
N-[2-(cycloheptylamino)ethyl]-3-(3,4-dimethoxyphenyl)sulfanylpropanamide has a molecular weight of 380.55 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cycloheptylamino)ethyl]-3-(3,4-dimethoxyphenyl)sulfanylpropanamide is sourced from PubChem (CID 119620592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).