N-[2-[[2-[[(E)-1-(cyclopenten-1-yl)-3-(oxiran-2-yl)-3-oxoprop-1-en-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]cyclohexanecarboxamide;1-methoxy-4-methylbenzene

C29H39N3O6 — CID 144719475

IUPACN-[2-[[2-[[(E)-1-(cyclopenten-1-yl)-3-(oxiran-2-yl)-3-oxoprop-1-en-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]cyclohexanecarboxamide;1-methoxy-4-methylbenzene
SMILESCOc1ccc(C)cc1.O=C(CNC(=O)C1CCCCC1)NCC(=O)N/C(=C/C1=CCCC1)C(=O)C1CO1
InChIInChI=1S/C21H29N3O5.C8H10O/c25-18(11-23-21(28)15-8-2-1-3-9-15)22-12-19(26)24-16(20(27)17-13-29-17)10-14-6-4-5-7-14;1-7-3-5-8(9-2)6-4-7/h6,10,15,17H,1-5,7-9,11-13H2,(H,22,25)(H,23,28)(H,24,26);3-6H,1-2H3/b16-10+;
InChIKeyLLEKGYKWKSTLGS-QFHYWFJHSA-N
MW525.65 g/mol
LogP2.88
Rot. Bonds10

About N-[2-[[2-[[(E)-1-(cyclopenten-1-yl)-3-(oxiran-2-yl)-3-oxoprop-1-en-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]cyclohexanecarboxamide;1-methoxy-4-methylbenzene

N-[2-[[2-[[(E)-1-(cyclopenten-1-yl)-3-(oxiran-2-yl)-3-oxoprop-1-en-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]cyclohexanecarboxamide;1-methoxy-4-methylbenzene (PubChem CID 144719475) has the molecular formula C29H39N3O6 and a molecular weight of 525.65 g/mol. Its IUPAC name is N-[2-[[2-[[(E)-1-(cyclopenten-1-yl)-3-(oxiran-2-yl)-3-oxoprop-1-en-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]cyclohexanecarboxamide;1-methoxy-4-methylbenzene.

Molecular Properties

Compound NameN-[2-[[2-[[(E)-1-(cyclopenten-1-yl)-3-(oxiran-2-yl)-3-oxoprop-1-en-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]cyclohexanecarboxamide;1-methoxy-4-methylbenzene
PubChem CID144719475
Molecular FormulaC29H39N3O6
Molecular Weight525.65 g/mol
Exact Mass525.28
IUPAC NameN-[2-[[2-[[(E)-1-(cyclopenten-1-yl)-3-(oxiran-2-yl)-3-oxoprop-1-en-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]cyclohexanecarboxamide;1-methoxy-4-methylbenzene
SMILESCOc1ccc(C)cc1.O=C(CNC(=O)C1CCCCC1)NCC(=O)N/C(=C/C1=CCCC1)C(=O)C1CO1
InChIInChI=1S/C21H29N3O5.C8H10O/c25-18(11-23-21(28)15-8-2-1-3-9-15)22-12-19(26)24-16(20(27)17-13-29-17)10-14-6-4-5-7-14;1-7-3-5-8(9-2)6-4-7/h6,10,15,17H,1-5,7-9,11-13H2,(H,22,25)(H,23,28)(H,24,26);3-6H,1-2H3/b16-10+;
InChIKeyLLEKGYKWKSTLGS-QFHYWFJHSA-N
XLogP2.88
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N-[2-[[2-[[(E)-1-(cyclopenten-1-yl)-3-(oxiran-2-yl)-3-oxoprop-1-en-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]cyclohexanecarboxamide;1-methoxy-4-methylbenzene with MolForge

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Related Compounds

N-[2-[[2-[[3-cyclopentyl-1-(oxiran-2-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]cyclopentanecarboxamide;1-methoxy-4-methylbenzene
CID 144719350
N-[2-[2-(4-methoxyphenoxy)ethylamino]-2-oxoethyl]cyclobutanecarboxamide
CID 112994880
N-[2-[2-(4-methylbenzoyl)hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide
CID 4925419
N-[2-[2-(4-methoxyphenoxy)ethylamino]-2-oxoethyl]cyclopropanecarboxamide
CID 46434634
1-methoxy-4-methylbenzene;2-methyloxirane;6-oxo-N-[2-oxo-2-(2-oxoethylamino)ethyl]piperidine-2-carboxamide;toluene
CID 144719278
N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1-(4-methylbenzoyl)piperidine-4-carboxamide
CID 20956106
N-[2-(2-hydroxy-4-methylanilino)-2-oxoethyl]cyclopentanecarboxamide
CID 46450422
N-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]cyclohexanecarboxamide
CID 17424471
N-[2-[[(2R)-1-(4-methylphenoxy)propan-2-yl]amino]-2-oxoethyl]cyclopropanecarboxamide
CID 95157805
N-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopropanecarboxamide
CID 94261270
N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]cyclohexanecarboxamide
CID 3901143
N-[2-[2-[2-(2,5-dimethylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide
CID 4925440

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[(E)-1-(cyclopenten-1-yl)-3-(oxiran-2-yl)-3-oxoprop-1-en-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]cyclohexanecarboxamide;1-methoxy-4-methylbenzene?
The IUPAC name of N-[2-[[2-[[(E)-1-(cyclopenten-1-yl)-3-(oxiran-2-yl)-3-oxoprop-1-en-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]cyclohexanecarboxamide;1-methoxy-4-methylbenzene (CID 144719475) is N-[2-[[2-[[(E)-1-(cyclopenten-1-yl)-3-(oxiran-2-yl)-3-oxoprop-1-en-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]cyclohexanecarboxamide;1-methoxy-4-methylbenzene.
What is the SMILES notation for N-[2-[[2-[[(E)-1-(cyclopenten-1-yl)-3-(oxiran-2-yl)-3-oxoprop-1-en-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]cyclohexanecarboxamide;1-methoxy-4-methylbenzene?
The canonical SMILES for N-[2-[[2-[[(E)-1-(cyclopenten-1-yl)-3-(oxiran-2-yl)-3-oxoprop-1-en-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]cyclohexanecarboxamide;1-methoxy-4-methylbenzene is COc1ccc(C)cc1.O=C(CNC(=O)C1CCCCC1)NCC(=O)N/C(=C/C1=CCCC1)C(=O)C1CO1.
What is the InChIKey of N-[2-[[2-[[(E)-1-(cyclopenten-1-yl)-3-(oxiran-2-yl)-3-oxoprop-1-en-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]cyclohexanecarboxamide;1-methoxy-4-methylbenzene?
The InChIKey is LLEKGYKWKSTLGS-QFHYWFJHSA-N. The full InChI is InChI=1S/C21H29N3O5.C8H10O/c25-18(11-23-21(28)15-8-2-1-3-9-15)22-12-19(26)24-16(20(27)17-13-29-17)10-14-6-4-5-7-14;1-7-3-5-8(9-2)6-4-7/h6,10,15,17H,1-5,7-9,11-13H2,(H,22,25)(H,23,28)(H,24,26);3-6H,1-2H3/b16-10+;.
What are the key properties of N-[2-[[2-[[(E)-1-(cyclopenten-1-yl)-3-(oxiran-2-yl)-3-oxoprop-1-en-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]cyclohexanecarboxamide;1-methoxy-4-methylbenzene?
N-[2-[[2-[[(E)-1-(cyclopenten-1-yl)-3-(oxiran-2-yl)-3-oxoprop-1-en-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]cyclohexanecarboxamide;1-methoxy-4-methylbenzene has a molecular weight of 525.65 g/mol, XLogP of 2.88, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[[(E)-1-(cyclopenten-1-yl)-3-(oxiran-2-yl)-3-oxoprop-1-en-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]cyclohexanecarboxamide;1-methoxy-4-methylbenzene is sourced from PubChem (CID 144719475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).