N-[(1-benzylpyrrolidin-3-yl)methyl]-3-ethylsulfanylpropanamide

C17H26N2OS — CID 118788894

IUPACN-[(1-benzylpyrrolidin-3-yl)methyl]-3-ethylsulfanylpropanamide
SMILESCCSCCC(=O)NCC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C17H26N2OS/c1-2-21-11-9-17(20)18-12-16-8-10-19(14-16)13-15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3,(H,18,20)
InChIKeyUTDBUAQYPXDVST-UHFFFAOYSA-N
MW306.48 g/mol
LogP2.77
Rot. Bonds8

About N-[(1-benzylpyrrolidin-3-yl)methyl]-3-ethylsulfanylpropanamide

N-[(1-benzylpyrrolidin-3-yl)methyl]-3-ethylsulfanylpropanamide (PubChem CID 118788894) has the molecular formula C17H26N2OS and a molecular weight of 306.48 g/mol. Its IUPAC name is N-[(1-benzylpyrrolidin-3-yl)methyl]-3-ethylsulfanylpropanamide.

Molecular Properties

Compound NameN-[(1-benzylpyrrolidin-3-yl)methyl]-3-ethylsulfanylpropanamide
PubChem CID118788894
Molecular FormulaC17H26N2OS
Molecular Weight306.48 g/mol
Exact Mass306.18
IUPAC NameN-[(1-benzylpyrrolidin-3-yl)methyl]-3-ethylsulfanylpropanamide
SMILESCCSCCC(=O)NCC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C17H26N2OS/c1-2-21-11-9-17(20)18-12-16-8-10-19(14-16)13-15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3,(H,18,20)
InChIKeyUTDBUAQYPXDVST-UHFFFAOYSA-N
XLogP2.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-benzylpyrrolidin-3-yl)methyl]propanamide
CID 56990100
2-amino-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]acetamide
CID 96553008
2-amino-N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]acetamide
CID 96553009
2-amino-N-[(1-benzylpyrrolidin-3-yl)methyl]acetamide
CID 66565184
(1-benzylpyrrolidin-3-yl)methylurea
CID 119030980
N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide
CID 124514796
N-[(1-benzylpyrrolidin-3-yl)methyl]propan-1-amine
CID 14280885
2-amino-N-[[(3S)-1-benzylpiperidin-3-yl]methyl]acetamide
CID 96553013
N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 125155135
N-[(1-benzylpiperidin-3-yl)methyl]acetamide
CID 10444612
N-[[(3R)-1-benzylpiperidin-3-yl]methyl]-4-(2-methoxyethoxy)butanamide
CID 95186738
1-(1-benzylpyrrolidin-3-yl)-N-methylmethanamine
CID 4660832

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrrolidin-3-yl)methyl]-3-ethylsulfanylpropanamide?
The IUPAC name of N-[(1-benzylpyrrolidin-3-yl)methyl]-3-ethylsulfanylpropanamide (CID 118788894) is N-[(1-benzylpyrrolidin-3-yl)methyl]-3-ethylsulfanylpropanamide.
What is the SMILES notation for N-[(1-benzylpyrrolidin-3-yl)methyl]-3-ethylsulfanylpropanamide?
The canonical SMILES for N-[(1-benzylpyrrolidin-3-yl)methyl]-3-ethylsulfanylpropanamide is CCSCCC(=O)NCC1CCN(Cc2ccccc2)C1.
What is the InChIKey of N-[(1-benzylpyrrolidin-3-yl)methyl]-3-ethylsulfanylpropanamide?
The InChIKey is UTDBUAQYPXDVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-2-21-11-9-17(20)18-12-16-8-10-19(14-16)13-15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3,(H,18,20).
What are the key properties of N-[(1-benzylpyrrolidin-3-yl)methyl]-3-ethylsulfanylpropanamide?
N-[(1-benzylpyrrolidin-3-yl)methyl]-3-ethylsulfanylpropanamide has a molecular weight of 306.48 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrrolidin-3-yl)methyl]-3-ethylsulfanylpropanamide is sourced from PubChem (CID 118788894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).