N'-benzyl-N,N'-bis(2-hydroxyethyl)-2-prop-2-enylbutanediamide

C18H26N2O4 — CID 4058759

IUPACN'-benzyl-N,N'-bis(2-hydroxyethyl)-2-prop-2-enylbutanediamide
SMILESC=CCC(CC(=O)N(CCO)Cc1ccccc1)C(=O)NCCO
InChIInChI=1S/C18H26N2O4/c1-2-6-16(18(24)19-9-11-21)13-17(23)20(10-12-22)14-15-7-4-3-5-8-15/h2-5,7-8,16,21-22H,1,6,9-14H2,(H,19,24)
InChIKeyFGEARZCTXFDEJT-UHFFFAOYSA-N
MW334.42 g/mol
LogP0.70
Rot. Bonds11

About N'-benzyl-N,N'-bis(2-hydroxyethyl)-2-prop-2-enylbutanediamide

N'-benzyl-N,N'-bis(2-hydroxyethyl)-2-prop-2-enylbutanediamide (PubChem CID 4058759) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is N'-benzyl-N,N'-bis(2-hydroxyethyl)-2-prop-2-enylbutanediamide.

Molecular Properties

Compound NameN'-benzyl-N,N'-bis(2-hydroxyethyl)-2-prop-2-enylbutanediamide
PubChem CID4058759
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC NameN'-benzyl-N,N'-bis(2-hydroxyethyl)-2-prop-2-enylbutanediamide
SMILESC=CCC(CC(=O)N(CCO)Cc1ccccc1)C(=O)NCCO
InChIInChI=1S/C18H26N2O4/c1-2-6-16(18(24)19-9-11-21)13-17(23)20(10-12-22)14-15-7-4-3-5-8-15/h2-5,7-8,16,21-22H,1,6,9-14H2,(H,19,24)
InChIKeyFGEARZCTXFDEJT-UHFFFAOYSA-N
XLogP0.70
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N'-benzyl-N'-(2-hydroxyethyl)-N-[(2S)-2-hydroxy-2-phenylethyl]-2-prop-2-enylbutanediamide
CID 6607428
[(2S)-1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] pent-4-enoate
CID 6606788
[(2S)-1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] hex-5-enoate
CID 6606791
[2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] pent-4-enoate
CID 4304504
1-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate
CID 4116323
[(2S)-1-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 135961038
[(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] (2R)-2-benzylpent-4-enoate
CID 6606389
[(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 6606328
[(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] hept-6-enoate
CID 6606395
[(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylhept-6-enoate
CID 6605350
[(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhex-5-enoate
CID 6607336
[(1S,2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylpent-4-enoate
CID 6607232

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N,N'-bis(2-hydroxyethyl)-2-prop-2-enylbutanediamide?
The IUPAC name of N'-benzyl-N,N'-bis(2-hydroxyethyl)-2-prop-2-enylbutanediamide (CID 4058759) is N'-benzyl-N,N'-bis(2-hydroxyethyl)-2-prop-2-enylbutanediamide.
What is the SMILES notation for N'-benzyl-N,N'-bis(2-hydroxyethyl)-2-prop-2-enylbutanediamide?
The canonical SMILES for N'-benzyl-N,N'-bis(2-hydroxyethyl)-2-prop-2-enylbutanediamide is C=CCC(CC(=O)N(CCO)Cc1ccccc1)C(=O)NCCO.
What is the InChIKey of N'-benzyl-N,N'-bis(2-hydroxyethyl)-2-prop-2-enylbutanediamide?
The InChIKey is FGEARZCTXFDEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-2-6-16(18(24)19-9-11-21)13-17(23)20(10-12-22)14-15-7-4-3-5-8-15/h2-5,7-8,16,21-22H,1,6,9-14H2,(H,19,24).
What are the key properties of N'-benzyl-N,N'-bis(2-hydroxyethyl)-2-prop-2-enylbutanediamide?
N'-benzyl-N,N'-bis(2-hydroxyethyl)-2-prop-2-enylbutanediamide has a molecular weight of 334.42 g/mol, XLogP of 0.70, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N,N'-bis(2-hydroxyethyl)-2-prop-2-enylbutanediamide is sourced from PubChem (CID 4058759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).