N-[2-(3-hydroxypropylamino)ethyl]-4-phenylbutanamide;propane-2-thiol

C18H32N2O2S — CID 145090132

IUPACN-[2-(3-hydroxypropylamino)ethyl]-4-phenylbutanamide;propane-2-thiol
SMILESCC(C)S.O=C(CCCc1ccccc1)NCCNCCCO
InChIInChI=1S/C15H24N2O2.C3H8S/c18-13-5-10-16-11-12-17-15(19)9-4-8-14-6-2-1-3-7-14;1-3(2)4/h1-3,6-7,16,18H,4-5,8-13H2,(H,17,19);3-4H,1-2H3
InChIKeyJUBSWRVWHHSKQP-UHFFFAOYSA-N
MW340.53 g/mol
LogP2.42
Rot. Bonds10

About N-[2-(3-hydroxypropylamino)ethyl]-4-phenylbutanamide;propane-2-thiol

N-[2-(3-hydroxypropylamino)ethyl]-4-phenylbutanamide;propane-2-thiol (PubChem CID 145090132) has the molecular formula C18H32N2O2S and a molecular weight of 340.53 g/mol. Its IUPAC name is N-[2-(3-hydroxypropylamino)ethyl]-4-phenylbutanamide;propane-2-thiol.

Molecular Properties

Compound NameN-[2-(3-hydroxypropylamino)ethyl]-4-phenylbutanamide;propane-2-thiol
PubChem CID145090132
Molecular FormulaC18H32N2O2S
Molecular Weight340.53 g/mol
Exact Mass340.22
IUPAC NameN-[2-(3-hydroxypropylamino)ethyl]-4-phenylbutanamide;propane-2-thiol
SMILESCC(C)S.O=C(CCCc1ccccc1)NCCNCCCO
InChIInChI=1S/C15H24N2O2.C3H8S/c18-13-5-10-16-11-12-17-15(19)9-4-8-14-6-2-1-3-7-14;1-3(2)4/h1-3,6-7,16,18H,4-5,8-13H2,(H,17,19);3-4H,1-2H3
InChIKeyJUBSWRVWHHSKQP-UHFFFAOYSA-N
XLogP2.42
TPSA61.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.53
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

4-phenyl-N-[2-(propylamino)ethyl]butanamide
CID 62659370
ethane;N-(3-phenylpropyl)-3-(3-phenylpropylamino)propanamide
CID 142168077
4-phenyl-N-(2-phenylethyl)butanamide;propane
CID 143447835
N-(3-hydroxy-2-methylpropyl)-4-phenylbutanamide
CID 65037096
N-butyl-3-(3-phenylpropylamino)propanamide
CID 109012240
3,3-dimethyl-N-[2-(3-phenylpropylamino)ethyl]butanamide
CID 174761673
N-(2-methylpropyl)-5-phenylpentanamide
CID 110297876
8-(4-phenylbutanoylamino)octanoic acid
CID 71129906
3-(pentylamino)-N-(2-phenylethyl)propanamide
CID 109024121
N-(3-phenylpropyl)-2-sulfanylpropanamide
CID 107023594
6-oxo-6-(3-phenylpropylamino)hexanoic acid
CID 60913632
N-(3-phenylpropyl)-3-sulfanylpropanamide
CID 107023597

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxypropylamino)ethyl]-4-phenylbutanamide;propane-2-thiol?
The IUPAC name of N-[2-(3-hydroxypropylamino)ethyl]-4-phenylbutanamide;propane-2-thiol (CID 145090132) is N-[2-(3-hydroxypropylamino)ethyl]-4-phenylbutanamide;propane-2-thiol.
What is the SMILES notation for N-[2-(3-hydroxypropylamino)ethyl]-4-phenylbutanamide;propane-2-thiol?
The canonical SMILES for N-[2-(3-hydroxypropylamino)ethyl]-4-phenylbutanamide;propane-2-thiol is CC(C)S.O=C(CCCc1ccccc1)NCCNCCCO.
What is the InChIKey of N-[2-(3-hydroxypropylamino)ethyl]-4-phenylbutanamide;propane-2-thiol?
The InChIKey is JUBSWRVWHHSKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2.C3H8S/c18-13-5-10-16-11-12-17-15(19)9-4-8-14-6-2-1-3-7-14;1-3(2)4/h1-3,6-7,16,18H,4-5,8-13H2,(H,17,19);3-4H,1-2H3.
What are the key properties of N-[2-(3-hydroxypropylamino)ethyl]-4-phenylbutanamide;propane-2-thiol?
N-[2-(3-hydroxypropylamino)ethyl]-4-phenylbutanamide;propane-2-thiol has a molecular weight of 340.53 g/mol, XLogP of 2.42, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxypropylamino)ethyl]-4-phenylbutanamide;propane-2-thiol is sourced from PubChem (CID 145090132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).