formaldehyde;(2E)-2-(1-methoxyethenyl)-N-[[1-[methyl(propan-2-yl)amino]-4-phenylpiperidin-4-yl]methyl]penta-2,4-dienamide

C25H37N3O3 — CID 142821449

IUPACformaldehyde;(2E)-2-(1-methoxyethenyl)-N-[[1-[methyl(propan-2-yl)amino]-4-phenylpiperidin-4-yl]methyl]penta-2,4-dienamide
SMILESC=C/C=C(\C(=C)OC)C(=O)NCC1(c2ccccc2)CCN(N(C)C(C)C)CC1.C=O
InChIInChI=1S/C24H35N3O2.CH2O/c1-7-11-22(20(4)29-6)23(28)25-18-24(21-12-9-8-10-13-21)14-16-27(17-15-24)26(5)19(2)3;1-2/h7-13,19H,1,4,14-18H2,2-3,5-6H3,(H,25,28);1H2/b22-11+;
InChIKeyQQCLGDBTKKSRIG-RCIYGFKVSA-N
MW427.59 g/mol
LogP3.48
Rot. Bonds9

About formaldehyde;(2E)-2-(1-methoxyethenyl)-N-[[1-[methyl(propan-2-yl)amino]-4-phenylpiperidin-4-yl]methyl]penta-2,4-dienamide

formaldehyde;(2E)-2-(1-methoxyethenyl)-N-[[1-[methyl(propan-2-yl)amino]-4-phenylpiperidin-4-yl]methyl]penta-2,4-dienamide (PubChem CID 142821449) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is formaldehyde;(2E)-2-(1-methoxyethenyl)-N-[[1-[methyl(propan-2-yl)amino]-4-phenylpiperidin-4-yl]methyl]penta-2,4-dienamide.

Molecular Properties

Compound Nameformaldehyde;(2E)-2-(1-methoxyethenyl)-N-[[1-[methyl(propan-2-yl)amino]-4-phenylpiperidin-4-yl]methyl]penta-2,4-dienamide
PubChem CID142821449
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Nameformaldehyde;(2E)-2-(1-methoxyethenyl)-N-[[1-[methyl(propan-2-yl)amino]-4-phenylpiperidin-4-yl]methyl]penta-2,4-dienamide
SMILESC=C/C=C(\C(=C)OC)C(=O)NCC1(c2ccccc2)CCN(N(C)C(C)C)CC1.C=O
InChIInChI=1S/C24H35N3O2.CH2O/c1-7-11-22(20(4)29-6)23(28)25-18-24(21-12-9-8-10-13-21)14-16-27(17-15-24)26(5)19(2)3;1-2/h7-13,19H,1,4,14-18H2,2-3,5-6H3,(H,25,28);1H2/b22-11+;
InChIKeyQQCLGDBTKKSRIG-RCIYGFKVSA-N
XLogP3.48
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4Z)-N-[[1-(N-cyano-N'-ethylcarbamimidoyl)-4-(3-fluorophenyl)piperidin-4-yl]methyl]-2-(1-methoxyethenyl)hexa-2,4-dienamide
CID 142821663
N-(2-methylpropyl)-N'-[(1-phenylcyclopentyl)methyl]oxamide
CID 40566076
1-benzyl-3-[(1-phenylcyclopropyl)methyl]-1-propan-2-ylurea
CID 113213861
2-methoxy-N-[[1-[[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]sulfamoyl]-4-phenylpiperidin-4-yl]methyl]benzamide
CID 143258720
2-ethoxy-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]propanamide
CID 119069555
(2S)-2-methoxy-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-2-phenylacetamide
CID 124756158
1-methoxy-3-[(1-phenylcyclopropyl)methyl]urea
CID 47159768
ethyl 2-oxo-2-[(1-phenylcyclopropyl)methylamino]acetate
CID 110471120
3-but-3-en-2-yl-1-methyl-1-[(1-phenylcyclopropyl)methyl]urea
CID 91661765
N'-[(2S)-4-phenylbutan-2-yl]-N-[(1-phenylcyclopentyl)methyl]oxamide
CID 7270600
(2R,3S)-2-(methanesulfonamido)-3-methyl-N-[(1-phenylcyclopropyl)methyl]pentanamide
CID 95329415
(2E)-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-2-prop-1-en-2-ylpenta-2,4-dienamide
CID 144603619

Frequently Asked Questions

What is the IUPAC name of formaldehyde;(2E)-2-(1-methoxyethenyl)-N-[[1-[methyl(propan-2-yl)amino]-4-phenylpiperidin-4-yl]methyl]penta-2,4-dienamide?
The IUPAC name of formaldehyde;(2E)-2-(1-methoxyethenyl)-N-[[1-[methyl(propan-2-yl)amino]-4-phenylpiperidin-4-yl]methyl]penta-2,4-dienamide (CID 142821449) is formaldehyde;(2E)-2-(1-methoxyethenyl)-N-[[1-[methyl(propan-2-yl)amino]-4-phenylpiperidin-4-yl]methyl]penta-2,4-dienamide.
What is the SMILES notation for formaldehyde;(2E)-2-(1-methoxyethenyl)-N-[[1-[methyl(propan-2-yl)amino]-4-phenylpiperidin-4-yl]methyl]penta-2,4-dienamide?
The canonical SMILES for formaldehyde;(2E)-2-(1-methoxyethenyl)-N-[[1-[methyl(propan-2-yl)amino]-4-phenylpiperidin-4-yl]methyl]penta-2,4-dienamide is C=C/C=C(\C(=C)OC)C(=O)NCC1(c2ccccc2)CCN(N(C)C(C)C)CC1.C=O.
What is the InChIKey of formaldehyde;(2E)-2-(1-methoxyethenyl)-N-[[1-[methyl(propan-2-yl)amino]-4-phenylpiperidin-4-yl]methyl]penta-2,4-dienamide?
The InChIKey is QQCLGDBTKKSRIG-RCIYGFKVSA-N. The full InChI is InChI=1S/C24H35N3O2.CH2O/c1-7-11-22(20(4)29-6)23(28)25-18-24(21-12-9-8-10-13-21)14-16-27(17-15-24)26(5)19(2)3;1-2/h7-13,19H,1,4,14-18H2,2-3,5-6H3,(H,25,28);1H2/b22-11+;.
What are the key properties of formaldehyde;(2E)-2-(1-methoxyethenyl)-N-[[1-[methyl(propan-2-yl)amino]-4-phenylpiperidin-4-yl]methyl]penta-2,4-dienamide?
formaldehyde;(2E)-2-(1-methoxyethenyl)-N-[[1-[methyl(propan-2-yl)amino]-4-phenylpiperidin-4-yl]methyl]penta-2,4-dienamide has a molecular weight of 427.59 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;(2E)-2-(1-methoxyethenyl)-N-[[1-[methyl(propan-2-yl)amino]-4-phenylpiperidin-4-yl]methyl]penta-2,4-dienamide is sourced from PubChem (CID 142821449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).