N,N-bis(3-hydroxypropyl)-2-pentadec-1-enylbutanediamide

C25H48N2O4 — CID 141484984

IUPACN,N-bis(3-hydroxypropyl)-2-pentadec-1-enylbutanediamide
SMILESCCCCCCCCCCCCCC=CC(CC(N)=O)C(=O)N(CCCO)CCCO
InChIInChI=1S/C25H48N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23(22-24(26)30)25(31)27(18-15-20-28)19-16-21-29/h14,17,23,28-29H,2-13,15-16,18-22H2,1H3,(H2,26,30)
InChIKeyOGTFZUAIHQNFHA-UHFFFAOYSA-N
MW440.67 g/mol
LogP4.33
Rot. Bonds22

About N,N-bis(3-hydroxypropyl)-2-pentadec-1-enylbutanediamide

N,N-bis(3-hydroxypropyl)-2-pentadec-1-enylbutanediamide (PubChem CID 141484984) has the molecular formula C25H48N2O4 and a molecular weight of 440.67 g/mol. Its IUPAC name is N,N-bis(3-hydroxypropyl)-2-pentadec-1-enylbutanediamide.

Molecular Properties

Compound NameN,N-bis(3-hydroxypropyl)-2-pentadec-1-enylbutanediamide
PubChem CID141484984
Molecular FormulaC25H48N2O4
Molecular Weight440.67 g/mol
Exact Mass440.36
IUPAC NameN,N-bis(3-hydroxypropyl)-2-pentadec-1-enylbutanediamide
SMILESCCCCCCCCCCCCCC=CC(CC(N)=O)C(=O)N(CCCO)CCCO
InChIInChI=1S/C25H48N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23(22-24(26)30)25(31)27(18-15-20-28)19-16-21-29/h14,17,23,28-29H,2-13,15-16,18-22H2,1H3,(H2,26,30)
InChIKeyOGTFZUAIHQNFHA-UHFFFAOYSA-N
XLogP4.33
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.67
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N,N',N'-tetrakis(3-hydroxypropyl)-2-oct-1-enylbutanediamide
CID 141484962
2-hex-1-enyl-N,N-bis(2-hydroxyethyl)butanediamide
CID 141484994
2-dodec-1-enyl-N-(3-hydroxypropyl)butanediamide
CID 141484953
2-pentadec-1-enylbutanediamide
CID 140575926
2-[2-[bis(3-hydroxypropyl)amino]-2-oxoethyl]tetradec-3-enoic acid
CID 141484955
acetic acid;azane;2-dodec-1-enylbutanediamide
CID 174984546
bis(2-[bis(2-hydroxyethyl)amino]ethanol);2-[(E)-dodec-1-enyl]butanedioic acid
CID 6455059
(E)-2-hexadecylicos-3-enamide
CID 87517477
1,1-bis[(Z)-docos-13-enyl]urea
CID 174515686
3-sulfanylcarbonyltridec-4-enoic acid
CID 139797986
ethanol;2-oct-1-enylbutanedioic acid
CID 175445551
2-dodecyl-N,N-dihexylbutanediamide
CID 139888194

Frequently Asked Questions

What is the IUPAC name of N,N-bis(3-hydroxypropyl)-2-pentadec-1-enylbutanediamide?
The IUPAC name of N,N-bis(3-hydroxypropyl)-2-pentadec-1-enylbutanediamide (CID 141484984) is N,N-bis(3-hydroxypropyl)-2-pentadec-1-enylbutanediamide.
What is the SMILES notation for N,N-bis(3-hydroxypropyl)-2-pentadec-1-enylbutanediamide?
The canonical SMILES for N,N-bis(3-hydroxypropyl)-2-pentadec-1-enylbutanediamide is CCCCCCCCCCCCCC=CC(CC(N)=O)C(=O)N(CCCO)CCCO.
What is the InChIKey of N,N-bis(3-hydroxypropyl)-2-pentadec-1-enylbutanediamide?
The InChIKey is OGTFZUAIHQNFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23(22-24(26)30)25(31)27(18-15-20-28)19-16-21-29/h14,17,23,28-29H,2-13,15-16,18-22H2,1H3,(H2,26,30).
What are the key properties of N,N-bis(3-hydroxypropyl)-2-pentadec-1-enylbutanediamide?
N,N-bis(3-hydroxypropyl)-2-pentadec-1-enylbutanediamide has a molecular weight of 440.67 g/mol, XLogP of 4.33, 22 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(3-hydroxypropyl)-2-pentadec-1-enylbutanediamide is sourced from PubChem (CID 141484984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).