N-[3-(3-aminopropanoylamino)propyl]-4-[2-(dimethylamino)ethylsulfanyl]butanamide

C14H30N4O2S — CID 145262281

IUPACN-[3-(3-aminopropanoylamino)propyl]-4-[2-(dimethylamino)ethylsulfanyl]butanamide
SMILESCN(C)CCSCCCC(=O)NCCCNC(=O)CCN
InChIInChI=1S/C14H30N4O2S/c1-18(2)10-12-21-11-3-5-13(19)16-8-4-9-17-14(20)6-7-15/h3-12,15H2,1-2H3,(H,16,19)(H,17,20)
InChIKeyPRHNVQVEAGPMFR-UHFFFAOYSA-N
MW318.49 g/mol
LogP0.03
Rot. Bonds13

About N-[3-(3-aminopropanoylamino)propyl]-4-[2-(dimethylamino)ethylsulfanyl]butanamide

N-[3-(3-aminopropanoylamino)propyl]-4-[2-(dimethylamino)ethylsulfanyl]butanamide (PubChem CID 145262281) has the molecular formula C14H30N4O2S and a molecular weight of 318.49 g/mol. Its IUPAC name is N-[3-(3-aminopropanoylamino)propyl]-4-[2-(dimethylamino)ethylsulfanyl]butanamide.

Molecular Properties

Compound NameN-[3-(3-aminopropanoylamino)propyl]-4-[2-(dimethylamino)ethylsulfanyl]butanamide
PubChem CID145262281
Molecular FormulaC14H30N4O2S
Molecular Weight318.49 g/mol
Exact Mass318.21
IUPAC NameN-[3-(3-aminopropanoylamino)propyl]-4-[2-(dimethylamino)ethylsulfanyl]butanamide
SMILESCN(C)CCSCCCC(=O)NCCCNC(=O)CCN
InChIInChI=1S/C14H30N4O2S/c1-18(2)10-12-21-11-3-5-13(19)16-8-4-9-17-14(20)6-7-15/h3-12,15H2,1-2H3,(H,16,19)(H,17,20)
InChIKeyPRHNVQVEAGPMFR-UHFFFAOYSA-N
XLogP0.03
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-(dimethylamino)ethylsulfanyl]ethyl-propylamino]-N-tetradecylpropanamide
CID 171492346
N'-[3-(dimethylamino)propyl]hexanediamide
CID 174324158
4-(dimethylamino)-N-(3-sulfanylpropyl)butanamide
CID 23187599
N-[3-(dimethylamino)propyl]-3-(methyldisulfanyl)propanamide
CID 89390385
6-amino-N-[4-(dimethylamino)butyl]-4,4-dimethylhexanamide
CID 65291456
N-[2-(dimethylamino)ethyl]-4-hydroxybutanamide
CID 79002121
4-(dimethylamino)-N-octadecylbutanamide
CID 126689670
10-[3-(dimethylamino)propylamino]-10-oxodecanoic acid
CID 51038580
N-[3-(dimethylamino)propyl]nonanamide
CID 3395805
4-(dimethylamino)-N-(5-sulfanylpentyl)butanamide
CID 23187588
3-[3-aminopropyl(methyl)amino]-N-[3-(methylamino)propyl]propanamide
CID 102040289
6-[2-(dimethylamino)ethylsulfanyl]hexanoic acid
CID 57323768

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminopropanoylamino)propyl]-4-[2-(dimethylamino)ethylsulfanyl]butanamide?
The IUPAC name of N-[3-(3-aminopropanoylamino)propyl]-4-[2-(dimethylamino)ethylsulfanyl]butanamide (CID 145262281) is N-[3-(3-aminopropanoylamino)propyl]-4-[2-(dimethylamino)ethylsulfanyl]butanamide.
What is the SMILES notation for N-[3-(3-aminopropanoylamino)propyl]-4-[2-(dimethylamino)ethylsulfanyl]butanamide?
The canonical SMILES for N-[3-(3-aminopropanoylamino)propyl]-4-[2-(dimethylamino)ethylsulfanyl]butanamide is CN(C)CCSCCCC(=O)NCCCNC(=O)CCN.
What is the InChIKey of N-[3-(3-aminopropanoylamino)propyl]-4-[2-(dimethylamino)ethylsulfanyl]butanamide?
The InChIKey is PRHNVQVEAGPMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O2S/c1-18(2)10-12-21-11-3-5-13(19)16-8-4-9-17-14(20)6-7-15/h3-12,15H2,1-2H3,(H,16,19)(H,17,20).
What are the key properties of N-[3-(3-aminopropanoylamino)propyl]-4-[2-(dimethylamino)ethylsulfanyl]butanamide?
N-[3-(3-aminopropanoylamino)propyl]-4-[2-(dimethylamino)ethylsulfanyl]butanamide has a molecular weight of 318.49 g/mol, XLogP of 0.03, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminopropanoylamino)propyl]-4-[2-(dimethylamino)ethylsulfanyl]butanamide is sourced from PubChem (CID 145262281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).