N'-[3-[(2S)-2-methylpyrrolidin-1-yl]-1-methylsulfanyloxypropyl]-N-[3-[(2S)-2-methylpyrrolidin-1-yl]propyl]ethane-1,2-diamine

C19H40N4OS — CID 143268147

IUPACN'-[3-[(2S)-2-methylpyrrolidin-1-yl]-1-methylsulfanyloxypropyl]-N-[3-[(2S)-2-methylpyrrolidin-1-yl]propyl]ethane-1,2-diamine
SMILESCSOC(CCN1CCC[C@@H]1C)NCCNCCCN1CCC[C@@H]1C
InChIInChI=1S/C19H40N4OS/c1-17-7-4-13-22(17)15-6-10-20-11-12-21-19(24-25-3)9-16-23-14-5-8-18(23)2/h17-21H,4-16H2,1-3H3/t17-,18-,19?/m0/s1
InChIKeyLFTDLUOSFVYGJQ-ADUPEVMXSA-N
MW372.62 g/mol
LogP2.54
Rot. Bonds13

About N'-[3-[(2S)-2-methylpyrrolidin-1-yl]-1-methylsulfanyloxypropyl]-N-[3-[(2S)-2-methylpyrrolidin-1-yl]propyl]ethane-1,2-diamine

N'-[3-[(2S)-2-methylpyrrolidin-1-yl]-1-methylsulfanyloxypropyl]-N-[3-[(2S)-2-methylpyrrolidin-1-yl]propyl]ethane-1,2-diamine (PubChem CID 143268147) has the molecular formula C19H40N4OS and a molecular weight of 372.62 g/mol. Its IUPAC name is N'-[3-[(2S)-2-methylpyrrolidin-1-yl]-1-methylsulfanyloxypropyl]-N-[3-[(2S)-2-methylpyrrolidin-1-yl]propyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[3-[(2S)-2-methylpyrrolidin-1-yl]-1-methylsulfanyloxypropyl]-N-[3-[(2S)-2-methylpyrrolidin-1-yl]propyl]ethane-1,2-diamine
PubChem CID143268147
Molecular FormulaC19H40N4OS
Molecular Weight372.62 g/mol
Exact Mass372.29
IUPAC NameN'-[3-[(2S)-2-methylpyrrolidin-1-yl]-1-methylsulfanyloxypropyl]-N-[3-[(2S)-2-methylpyrrolidin-1-yl]propyl]ethane-1,2-diamine
SMILESCSOC(CCN1CCC[C@@H]1C)NCCNCCCN1CCC[C@@H]1C
InChIInChI=1S/C19H40N4OS/c1-17-7-4-13-22(17)15-6-10-20-11-12-21-19(24-25-3)9-16-23-14-5-8-18(23)2/h17-21H,4-16H2,1-3H3/t17-,18-,19?/m0/s1
InChIKeyLFTDLUOSFVYGJQ-ADUPEVMXSA-N
XLogP2.54
TPSA39.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.62
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[3-(2-methylpyrrolidin-1-yl)propyl]-N-(3-pyrrolidin-1-ylpropyl)ethane-1,2-diamine
CID 143268112
3-(2-methylpiperidin-1-yl)-N-(3-methylsulfanylpropyl)propan-1-amine
CID 43180624
1-[3-[2-[3-(2-methylpyrrolidin-1-yl)propylamino]ethylamino]propyl]pyrrolidin-3-ol
CID 143268117
N-[3-(2-methylpyrrolidin-1-yl)propyl]-N'-(2-pyrrolidin-1-ium-1-ylethyl)ethane-1,2-diamine
CID 143268135
3-(2-methylpiperidin-1-yl)-N-propylpropan-1-amine
CID 43193223
4,4-dimethyl-N-[3-(2-methylpiperidin-1-yl)propyl]pentan-1-amine
CID 114209368
3-(2-methylpiperidin-1-yl)-N-(2-propan-2-yloxyethyl)propan-1-amine
CID 60696099
3-(2-methylpiperidin-1-yl)-N-(3-methylsulfonylpropyl)propan-1-amine
CID 63190466
tert-butyl N-[3-[3-(2-methylpiperidin-1-yl)propylamino]propyl]carbamate
CID 103821611
methyl 3-[3-(2-methylpiperidin-1-yl)propylamino]propanoate
CID 43174199
N-(2,2-diethoxyethyl)-3-(2-methylpiperidin-1-yl)propan-1-amine
CID 81094325
3-(2-methylpiperidin-1-yl)-N-(2-propan-2-ylsulfonylethyl)propan-1-amine
CID 106723029

Frequently Asked Questions

What is the IUPAC name of N'-[3-[(2S)-2-methylpyrrolidin-1-yl]-1-methylsulfanyloxypropyl]-N-[3-[(2S)-2-methylpyrrolidin-1-yl]propyl]ethane-1,2-diamine?
The IUPAC name of N'-[3-[(2S)-2-methylpyrrolidin-1-yl]-1-methylsulfanyloxypropyl]-N-[3-[(2S)-2-methylpyrrolidin-1-yl]propyl]ethane-1,2-diamine (CID 143268147) is N'-[3-[(2S)-2-methylpyrrolidin-1-yl]-1-methylsulfanyloxypropyl]-N-[3-[(2S)-2-methylpyrrolidin-1-yl]propyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[3-[(2S)-2-methylpyrrolidin-1-yl]-1-methylsulfanyloxypropyl]-N-[3-[(2S)-2-methylpyrrolidin-1-yl]propyl]ethane-1,2-diamine?
The canonical SMILES for N'-[3-[(2S)-2-methylpyrrolidin-1-yl]-1-methylsulfanyloxypropyl]-N-[3-[(2S)-2-methylpyrrolidin-1-yl]propyl]ethane-1,2-diamine is CSOC(CCN1CCC[C@@H]1C)NCCNCCCN1CCC[C@@H]1C.
What is the InChIKey of N'-[3-[(2S)-2-methylpyrrolidin-1-yl]-1-methylsulfanyloxypropyl]-N-[3-[(2S)-2-methylpyrrolidin-1-yl]propyl]ethane-1,2-diamine?
The InChIKey is LFTDLUOSFVYGJQ-ADUPEVMXSA-N. The full InChI is InChI=1S/C19H40N4OS/c1-17-7-4-13-22(17)15-6-10-20-11-12-21-19(24-25-3)9-16-23-14-5-8-18(23)2/h17-21H,4-16H2,1-3H3/t17-,18-,19?/m0/s1.
What are the key properties of N'-[3-[(2S)-2-methylpyrrolidin-1-yl]-1-methylsulfanyloxypropyl]-N-[3-[(2S)-2-methylpyrrolidin-1-yl]propyl]ethane-1,2-diamine?
N'-[3-[(2S)-2-methylpyrrolidin-1-yl]-1-methylsulfanyloxypropyl]-N-[3-[(2S)-2-methylpyrrolidin-1-yl]propyl]ethane-1,2-diamine has a molecular weight of 372.62 g/mol, XLogP of 2.54, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(2S)-2-methylpyrrolidin-1-yl]-1-methylsulfanyloxypropyl]-N-[3-[(2S)-2-methylpyrrolidin-1-yl]propyl]ethane-1,2-diamine is sourced from PubChem (CID 143268147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).