(E)-N-[1-[3-hydroxypropyl-[2-[[(E)-non-2-enoyl]amino]propyl]amino]propan-2-yl]non-2-enamide

C27H51N3O3 — CID 101285823

IUPAC(E)-N-[1-[3-hydroxypropyl-[2-[[(E)-non-2-enoyl]amino]propyl]amino]propan-2-yl]non-2-enamide
SMILESCCCCCC/C=C/C(=O)NC(C)CN(CCCO)CC(C)NC(=O)/C=C/CCCCCC
InChIInChI=1S/C27H51N3O3/c1-5-7-9-11-13-15-18-26(32)28-24(3)22-30(20-17-21-31)23-25(4)29-27(33)19-16-14-12-10-8-6-2/h15-16,18-19,24-25,31H,5-14,17,20-23H2,1-4H3,(H,28,32)(H,29,33)/b18-15+,19-16+
InChIKeySGWMHFKNEQGWJV-GTLAIDDRSA-N
MW465.72 g/mol
LogP4.73
Rot. Bonds21

About (E)-N-[1-[3-hydroxypropyl-[2-[[(E)-non-2-enoyl]amino]propyl]amino]propan-2-yl]non-2-enamide

(E)-N-[1-[3-hydroxypropyl-[2-[[(E)-non-2-enoyl]amino]propyl]amino]propan-2-yl]non-2-enamide (PubChem CID 101285823) has the molecular formula C27H51N3O3 and a molecular weight of 465.72 g/mol. Its IUPAC name is (E)-N-[1-[3-hydroxypropyl-[2-[[(E)-non-2-enoyl]amino]propyl]amino]propan-2-yl]non-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[3-hydroxypropyl-[2-[[(E)-non-2-enoyl]amino]propyl]amino]propan-2-yl]non-2-enamide
PubChem CID101285823
Molecular FormulaC27H51N3O3
Molecular Weight465.72 g/mol
Exact Mass465.39
IUPAC Name(E)-N-[1-[3-hydroxypropyl-[2-[[(E)-non-2-enoyl]amino]propyl]amino]propan-2-yl]non-2-enamide
SMILESCCCCCC/C=C/C(=O)NC(C)CN(CCCO)CC(C)NC(=O)/C=C/CCCCCC
InChIInChI=1S/C27H51N3O3/c1-5-7-9-11-13-15-18-26(32)28-24(3)22-30(20-17-21-31)23-25(4)29-27(33)19-16-14-12-10-8-6-2/h15-16,18-19,24-25,31H,5-14,17,20-23H2,1-4H3,(H,28,32)(H,29,33)/b18-15+,19-16+
InChIKeySGWMHFKNEQGWJV-GTLAIDDRSA-N
XLogP4.73
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.72
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[1-[3-hydroxypropyl-[2-[[(E)-non-2-enoyl]amino]propyl]amino]propan-2-yl]non-2-enamide with MolForge

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Related Compounds

(E)-N-[1-[3-hydroxypropyl-[2-[[(E)-non-3-enoyl]amino]propyl]amino]propan-2-yl]non-3-enamide
CID 101285824
N-hexan-2-yl-18-hydroxyoctadec-2-enamide
CID 123745631
(E)-N-[3-[3-hydroxypropyl-[3-[[(E)-oct-2-enoyl]amino]propyl]amino]propyl]oct-2-enamide
CID 101285798
(E)-N-[1-[3-hydroxypropyl-[2-[[(E)-non-7-enoyl]amino]propyl]amino]propan-2-yl]non-7-enamide
CID 101285828
(E)-N-[1-[2-[[(E)-oct-2-enoyl]amino]propylamino]propan-2-yl]oct-2-enamide
CID 102116504
N-(1,3-dihydroxynonadec-4-en-2-yl)-21-hydroxyhenicos-2-enamide
CID 139761880
(E)-N-[3-(diethylamino)propyl]dec-2-enamide
CID 86694810
3-[bis[(Z)-octadec-9-enyl]amino]propan-1-ol;hydrochloride
CID 175960878
sodium (2S)-2-(heptadec-2-enoylamino)-3-methylbutanoate
CID 141400663
(Z)-N-(2-methylpropyl)dec-2-enamide
CID 140519128
N-[2-(diethylamino)ethyl]dec-2-enamide
CID 123705769
3-[bis(icosa-11,14-dienyl)amino]propan-1-ol
CID 123864221

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[3-hydroxypropyl-[2-[[(E)-non-2-enoyl]amino]propyl]amino]propan-2-yl]non-2-enamide?
The IUPAC name of (E)-N-[1-[3-hydroxypropyl-[2-[[(E)-non-2-enoyl]amino]propyl]amino]propan-2-yl]non-2-enamide (CID 101285823) is (E)-N-[1-[3-hydroxypropyl-[2-[[(E)-non-2-enoyl]amino]propyl]amino]propan-2-yl]non-2-enamide.
What is the SMILES notation for (E)-N-[1-[3-hydroxypropyl-[2-[[(E)-non-2-enoyl]amino]propyl]amino]propan-2-yl]non-2-enamide?
The canonical SMILES for (E)-N-[1-[3-hydroxypropyl-[2-[[(E)-non-2-enoyl]amino]propyl]amino]propan-2-yl]non-2-enamide is CCCCCC/C=C/C(=O)NC(C)CN(CCCO)CC(C)NC(=O)/C=C/CCCCCC.
What is the InChIKey of (E)-N-[1-[3-hydroxypropyl-[2-[[(E)-non-2-enoyl]amino]propyl]amino]propan-2-yl]non-2-enamide?
The InChIKey is SGWMHFKNEQGWJV-GTLAIDDRSA-N. The full InChI is InChI=1S/C27H51N3O3/c1-5-7-9-11-13-15-18-26(32)28-24(3)22-30(20-17-21-31)23-25(4)29-27(33)19-16-14-12-10-8-6-2/h15-16,18-19,24-25,31H,5-14,17,20-23H2,1-4H3,(H,28,32)(H,29,33)/b18-15+,19-16+.
What are the key properties of (E)-N-[1-[3-hydroxypropyl-[2-[[(E)-non-2-enoyl]amino]propyl]amino]propan-2-yl]non-2-enamide?
(E)-N-[1-[3-hydroxypropyl-[2-[[(E)-non-2-enoyl]amino]propyl]amino]propan-2-yl]non-2-enamide has a molecular weight of 465.72 g/mol, XLogP of 4.73, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[3-hydroxypropyl-[2-[[(E)-non-2-enoyl]amino]propyl]amino]propan-2-yl]non-2-enamide is sourced from PubChem (CID 101285823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).