3-[2-(1H-imidazol-5-yl)ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide

C39H75N5O2 — CID 58105703

IUPAC3-[2-(1H-imidazol-5-yl)ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide
SMILESCCCCCCCCCCCCCCNC(=O)CCN(CCC(=O)NCCCCCCCCCCCCCC)CCc1cnc[nH]1
InChIInChI=1S/C39H75N5O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-41-38(45)28-33-44(32-27-37-35-40-36-43-37)34-29-39(46)42-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36H,3-34H2,1-2H3,(H,40,43)(H,41,45)(H,42,46)
InChIKeyZMSMMNISMCOLGG-UHFFFAOYSA-N
MW646.06 g/mol
LogP9.67
Rot. Bonds35

About 3-[2-(1H-imidazol-5-yl)ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide

3-[2-(1H-imidazol-5-yl)ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide (PubChem CID 58105703) has the molecular formula C39H75N5O2 and a molecular weight of 646.06 g/mol. Its IUPAC name is 3-[2-(1H-imidazol-5-yl)ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide.

Molecular Properties

Compound Name3-[2-(1H-imidazol-5-yl)ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide
PubChem CID58105703
Molecular FormulaC39H75N5O2
Molecular Weight646.06 g/mol
Exact Mass645.59
IUPAC Name3-[2-(1H-imidazol-5-yl)ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide
SMILESCCCCCCCCCCCCCCNC(=O)CCN(CCC(=O)NCCCCCCCCCCCCCC)CCc1cnc[nH]1
InChIInChI=1S/C39H75N5O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-41-38(45)28-33-44(32-27-37-35-40-36-43-37)34-29-39(46)42-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36H,3-34H2,1-2H3,(H,40,43)(H,41,45)(H,42,46)
InChIKeyZMSMMNISMCOLGG-UHFFFAOYSA-N
XLogP9.67
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.06
LogP ≤ 59.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1H-imidazol-5-yl)ethyl]heptanamide
CID 14712098
N-[2-(1H-imidazol-5-yl)ethyl]hexadecanamide
CID 171117218
(Z)-N-[2-(1H-imidazol-5-yl)ethyl]icos-11-enamide
CID 171117231
3-[2-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-decylpropanamide
CID 118180367
3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide
CID 46241399
3-[2-[bis[3-oxo-3-(tridecylamino)propyl]amino]ethyl-[3-oxo-3-(tridecylamino)propyl]amino]-N-dodecylpropanamide
CID 58105724
3-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[2-[[3-(dodecylamino)-3-oxopropyl]-[3-oxo-3-(tridecylamino)propyl]amino]ethyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide
CID 139468441
(9E,12E)-N-[2-(1H-imidazol-5-yl)ethyl]octadeca-9,12-dienamide
CID 171117223
(Z)-N-[2-(1H-imidazol-5-yl)ethyl]tetradec-9-enamide
CID 171117216
3-(dibutylamino)-N-dodecylpropanamide
CID 123574973
3-(1H-imidazol-5-yl)propyl N-octylcarbamate
CID 10564790
3-[(3-amino-3-oxopropyl)-[2-(1H-imidazol-5-yl)ethyl]amino]propanamide
CID 118011725

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-imidazol-5-yl)ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide?
The IUPAC name of 3-[2-(1H-imidazol-5-yl)ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide (CID 58105703) is 3-[2-(1H-imidazol-5-yl)ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide.
What is the SMILES notation for 3-[2-(1H-imidazol-5-yl)ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide?
The canonical SMILES for 3-[2-(1H-imidazol-5-yl)ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide is CCCCCCCCCCCCCCNC(=O)CCN(CCC(=O)NCCCCCCCCCCCCCC)CCc1cnc[nH]1.
What is the InChIKey of 3-[2-(1H-imidazol-5-yl)ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide?
The InChIKey is ZMSMMNISMCOLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H75N5O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-41-38(45)28-33-44(32-27-37-35-40-36-43-37)34-29-39(46)42-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36H,3-34H2,1-2H3,(H,40,43)(H,41,45)(H,42,46).
What are the key properties of 3-[2-(1H-imidazol-5-yl)ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide?
3-[2-(1H-imidazol-5-yl)ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide has a molecular weight of 646.06 g/mol, XLogP of 9.67, 35 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-imidazol-5-yl)ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide is sourced from PubChem (CID 58105703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).