N'-[(E)-[4-cyclopentyl-5-ethyl-3-(4-formyl-2-methoxyphenyl)imino-1-methyl-6-oxopiperazin-2-ylidene]methyl]methanimidamide

C22H29N5O3 — CID 156883047

IUPACN'-[(E)-[4-cyclopentyl-5-ethyl-3-(4-formyl-2-methoxyphenyl)imino-1-methyl-6-oxopiperazin-2-ylidene]methyl]methanimidamide
SMILESCCC1C(=O)N(C)C(=C/N=C\N)/C(=N/c2ccc(C=O)cc2OC)N1C1CCCC1
InChIInChI=1S/C22H29N5O3/c1-4-18-22(29)26(2)19(12-24-14-23)21(27(18)16-7-5-6-8-16)25-17-10-9-15(13-28)11-20(17)30-3/h9-14,16,18H,4-8H2,1-3H3,(H2,23,24)/b19-12+,25-21-
InChIKeyXXLNIHIJQUPLEZ-QMBPPXPRSA-N
MW411.51 g/mol
LogP2.86
Rot. Bonds6

About N'-[(E)-[4-cyclopentyl-5-ethyl-3-(4-formyl-2-methoxyphenyl)imino-1-methyl-6-oxopiperazin-2-ylidene]methyl]methanimidamide

N'-[(E)-[4-cyclopentyl-5-ethyl-3-(4-formyl-2-methoxyphenyl)imino-1-methyl-6-oxopiperazin-2-ylidene]methyl]methanimidamide (PubChem CID 156883047) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is N'-[(E)-[4-cyclopentyl-5-ethyl-3-(4-formyl-2-methoxyphenyl)imino-1-methyl-6-oxopiperazin-2-ylidene]methyl]methanimidamide.

Molecular Properties

Compound NameN'-[(E)-[4-cyclopentyl-5-ethyl-3-(4-formyl-2-methoxyphenyl)imino-1-methyl-6-oxopiperazin-2-ylidene]methyl]methanimidamide
PubChem CID156883047
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC NameN'-[(E)-[4-cyclopentyl-5-ethyl-3-(4-formyl-2-methoxyphenyl)imino-1-methyl-6-oxopiperazin-2-ylidene]methyl]methanimidamide
SMILESCCC1C(=O)N(C)C(=C/N=C\N)/C(=N/c2ccc(C=O)cc2OC)N1C1CCCC1
InChIInChI=1S/C22H29N5O3/c1-4-18-22(29)26(2)19(12-24-14-23)21(27(18)16-7-5-6-8-16)25-17-10-9-15(13-28)11-20(17)30-3/h9-14,16,18H,4-8H2,1-3H3,(H2,23,24)/b19-12+,25-21-
InChIKeyXXLNIHIJQUPLEZ-QMBPPXPRSA-N
XLogP2.86
TPSA100.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(6E)-4-cyclopentyl-3-ethyl-5-(2-methoxy-4-methylphenyl)imino-1-methyl-6-[(methylideneamino)methylidene]piperazin-2-one
CID 156882879
2-amino-3-[3-[[4-[amino-[(Z)-2-amino-2-[4-[[1-cyclopentyl-6-ethyl-4-methyl-3-[(methylideneamino)methylidene]-5-oxopiperazin-2-ylidene]amino]-3-methoxyphenyl]ethenyl]amino]cyclohexyl]amino]butan-2-yldisulfanyl]propanal
CID 174041483
4-[[(E)-1-[(E)-[(3E)-1-cyclopentyl-6-ethyl-3-ethylidene-4-methyl-5-oxopiperazin-2-ylidene]amino]-2-methylbut-1-enyl]amino]-3-methoxy-N-piperidin-4-ylbenzamide
CID 143896462
4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde
CID 99991929
N'-[(E)-[1-cyano-7-cyclopentyl-8-ethyl-6-(2-methoxy-4-methylphenyl)imino-8H-imidazo[1,5-a]pyrazin-5-ylidene]methyl]methanimidamide;N-formyl-4-[[2-formyl-6-(methylamino)phenyl]methyl-methylamino]pentanamide;N-[2-[2-[2-[2-(3-oxopropylamino)ethoxy]ethoxy]ethoxy]ethyl]formamide
CID 156883017
3-(2-hydroxycyclohexyl)oxy-4-methoxybenzaldehyde
CID 60883976
(5Z)-3-cyclohexyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126082843
3-ethoxy-4-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]benzaldehyde
CID 26365394
3-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-4-methoxybenzaldehyde
CID 83219096
8-cyclopentyl-7-ethyl-2-(4-fluoro-2-methoxyanilino)-5-methyl-7H-pteridin-6-one
CID 171081446
3-methoxy-4-[(1-methylpyrrolidin-3-yl)methoxy]benzaldehyde
CID 117052352
4-[1-[(E)-[(3E)-1-cyclopentyl-6-ethyl-3-ethylidene-4-methyl-5-oxopiperazin-2-ylidene]amino]ethenylamino]-3-methoxy-N-[1-[2-[(4-methyl-1-nitroso-1-oxopentan-2-yl)amino]-2-oxoethyl]piperidin-4-yl]benzamide
CID 143660413

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[4-cyclopentyl-5-ethyl-3-(4-formyl-2-methoxyphenyl)imino-1-methyl-6-oxopiperazin-2-ylidene]methyl]methanimidamide?
The IUPAC name of N'-[(E)-[4-cyclopentyl-5-ethyl-3-(4-formyl-2-methoxyphenyl)imino-1-methyl-6-oxopiperazin-2-ylidene]methyl]methanimidamide (CID 156883047) is N'-[(E)-[4-cyclopentyl-5-ethyl-3-(4-formyl-2-methoxyphenyl)imino-1-methyl-6-oxopiperazin-2-ylidene]methyl]methanimidamide.
What is the SMILES notation for N'-[(E)-[4-cyclopentyl-5-ethyl-3-(4-formyl-2-methoxyphenyl)imino-1-methyl-6-oxopiperazin-2-ylidene]methyl]methanimidamide?
The canonical SMILES for N'-[(E)-[4-cyclopentyl-5-ethyl-3-(4-formyl-2-methoxyphenyl)imino-1-methyl-6-oxopiperazin-2-ylidene]methyl]methanimidamide is CCC1C(=O)N(C)C(=C/N=C\N)/C(=N/c2ccc(C=O)cc2OC)N1C1CCCC1.
What is the InChIKey of N'-[(E)-[4-cyclopentyl-5-ethyl-3-(4-formyl-2-methoxyphenyl)imino-1-methyl-6-oxopiperazin-2-ylidene]methyl]methanimidamide?
The InChIKey is XXLNIHIJQUPLEZ-QMBPPXPRSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-4-18-22(29)26(2)19(12-24-14-23)21(27(18)16-7-5-6-8-16)25-17-10-9-15(13-28)11-20(17)30-3/h9-14,16,18H,4-8H2,1-3H3,(H2,23,24)/b19-12+,25-21-.
What are the key properties of N'-[(E)-[4-cyclopentyl-5-ethyl-3-(4-formyl-2-methoxyphenyl)imino-1-methyl-6-oxopiperazin-2-ylidene]methyl]methanimidamide?
N'-[(E)-[4-cyclopentyl-5-ethyl-3-(4-formyl-2-methoxyphenyl)imino-1-methyl-6-oxopiperazin-2-ylidene]methyl]methanimidamide has a molecular weight of 411.51 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[4-cyclopentyl-5-ethyl-3-(4-formyl-2-methoxyphenyl)imino-1-methyl-6-oxopiperazin-2-ylidene]methyl]methanimidamide is sourced from PubChem (CID 156883047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).