N'-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-N-(1-hydroxypropan-2-yl)-2-prop-2-enylbutanediamide

C26H34N2O5 — CID 5086452

IUPACN'-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-N-(1-hydroxypropan-2-yl)-2-prop-2-enylbutanediamide
SMILESC=CCC(CC(=O)NC(CO)Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(C)CO
InChIInChI=1S/C26H34N2O5/c1-3-7-22(26(32)27-19(2)16-29)15-25(31)28-23(17-30)14-20-10-12-24(13-11-20)33-18-21-8-5-4-6-9-21/h3-6,8-13,19,22-23,29-30H,1,7,14-18H2,2H3,(H,27,32)(H,28,31)
InChIKeyBXJHXSKUDMZPRW-UHFFFAOYSA-N
MW454.57 g/mol
LogP2.36
Rot. Bonds14

About N'-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-N-(1-hydroxypropan-2-yl)-2-prop-2-enylbutanediamide

N'-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-N-(1-hydroxypropan-2-yl)-2-prop-2-enylbutanediamide (PubChem CID 5086452) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is N'-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-N-(1-hydroxypropan-2-yl)-2-prop-2-enylbutanediamide.

Molecular Properties

Compound NameN'-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-N-(1-hydroxypropan-2-yl)-2-prop-2-enylbutanediamide
PubChem CID5086452
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC NameN'-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-N-(1-hydroxypropan-2-yl)-2-prop-2-enylbutanediamide
SMILESC=CCC(CC(=O)NC(CO)Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(C)CO
InChIInChI=1S/C26H34N2O5/c1-3-7-22(26(32)27-19(2)16-29)15-25(31)28-23(17-30)14-20-10-12-24(13-11-20)33-18-21-8-5-4-6-9-21/h3-6,8-13,19,22-23,29-30H,1,7,14-18H2,2H3,(H,27,32)(H,28,31)
InChIKeyBXJHXSKUDMZPRW-UHFFFAOYSA-N
XLogP2.36
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(2-hydroxyethyl)-N'-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-prop-2-enylbutanediamide
CID 122412442
N'-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-N-(2-hydroxypropyl)-2-prop-2-enylbutanediamide
CID 3432302
[(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] (2R)-2-benzylpent-4-enoate
CID 122409436
N,N'-bis(1-hydroxy-3-phenylpropan-2-yl)-2-prop-2-enylbutanediamide
CID 4070898
[(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhex-5-enoate
CID 6606582
[(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2S)-2-benzylpent-4-enoate
CID 122405014
[(2R)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] hept-6-enoate
CID 6607357
[(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] hex-5-enoate
CID 6606580
[2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 4197236
[(2S)-1-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] hex-5-enoate
CID 122411389
[2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] pent-4-enoate
CID 3267497
[2-[2-[2-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] 2-benzylhex-5-enoate
CID 4660349

Frequently Asked Questions

What is the IUPAC name of N'-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-N-(1-hydroxypropan-2-yl)-2-prop-2-enylbutanediamide?
The IUPAC name of N'-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-N-(1-hydroxypropan-2-yl)-2-prop-2-enylbutanediamide (CID 5086452) is N'-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-N-(1-hydroxypropan-2-yl)-2-prop-2-enylbutanediamide.
What is the SMILES notation for N'-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-N-(1-hydroxypropan-2-yl)-2-prop-2-enylbutanediamide?
The canonical SMILES for N'-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-N-(1-hydroxypropan-2-yl)-2-prop-2-enylbutanediamide is C=CCC(CC(=O)NC(CO)Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(C)CO.
What is the InChIKey of N'-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-N-(1-hydroxypropan-2-yl)-2-prop-2-enylbutanediamide?
The InChIKey is BXJHXSKUDMZPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-3-7-22(26(32)27-19(2)16-29)15-25(31)28-23(17-30)14-20-10-12-24(13-11-20)33-18-21-8-5-4-6-9-21/h3-6,8-13,19,22-23,29-30H,1,7,14-18H2,2H3,(H,27,32)(H,28,31).
What are the key properties of N'-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-N-(1-hydroxypropan-2-yl)-2-prop-2-enylbutanediamide?
N'-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-N-(1-hydroxypropan-2-yl)-2-prop-2-enylbutanediamide has a molecular weight of 454.57 g/mol, XLogP of 2.36, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-N-(1-hydroxypropan-2-yl)-2-prop-2-enylbutanediamide is sourced from PubChem (CID 5086452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).