ethane;ethyl (Z)-3-[[(E)-3-(carbamoylamino)-3-methylbut-1-enyl]amino]-2-methanimidoyl-3-(2-methylpropoxy)prop-2-enoate

C18H34N4O4 — CID 143462721

IUPACethane;ethyl (Z)-3-[[(E)-3-(carbamoylamino)-3-methylbut-1-enyl]amino]-2-methanimidoyl-3-(2-methylpropoxy)prop-2-enoate
SMILESCC.[H]/N=C/C(C(=O)OCC)=C(\N/C=C/C(C)(C)NC(N)=O)OCC(C)C
InChIInChI=1S/C16H28N4O4.C2H6/c1-6-23-14(21)12(9-17)13(24-10-11(2)3)19-8-7-16(4,5)20-15(18)22;1-2/h7-9,11,17,19H,6,10H2,1-5H3,(H3,18,20,22);1-2H3/b8-7+,13-12-,17-9+;
InChIKeyCKEWSXKLWWKEMK-KMONODQZSA-N
MW370.49 g/mol
LogP2.66
Rot. Bonds10

About ethane;ethyl (Z)-3-[[(E)-3-(carbamoylamino)-3-methylbut-1-enyl]amino]-2-methanimidoyl-3-(2-methylpropoxy)prop-2-enoate

ethane;ethyl (Z)-3-[[(E)-3-(carbamoylamino)-3-methylbut-1-enyl]amino]-2-methanimidoyl-3-(2-methylpropoxy)prop-2-enoate (PubChem CID 143462721) has the molecular formula C18H34N4O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is ethane;ethyl (Z)-3-[[(E)-3-(carbamoylamino)-3-methylbut-1-enyl]amino]-2-methanimidoyl-3-(2-methylpropoxy)prop-2-enoate.

Molecular Properties

Compound Nameethane;ethyl (Z)-3-[[(E)-3-(carbamoylamino)-3-methylbut-1-enyl]amino]-2-methanimidoyl-3-(2-methylpropoxy)prop-2-enoate
PubChem CID143462721
Molecular FormulaC18H34N4O4
Molecular Weight370.49 g/mol
Exact Mass370.26
IUPAC Nameethane;ethyl (Z)-3-[[(E)-3-(carbamoylamino)-3-methylbut-1-enyl]amino]-2-methanimidoyl-3-(2-methylpropoxy)prop-2-enoate
SMILESCC.[H]/N=C/C(C(=O)OCC)=C(\N/C=C/C(C)(C)NC(N)=O)OCC(C)C
InChIInChI=1S/C16H28N4O4.C2H6/c1-6-23-14(21)12(9-17)13(24-10-11(2)3)19-8-7-16(4,5)20-15(18)22;1-2/h7-9,11,17,19H,6,10H2,1-5H3,(H3,18,20,22);1-2H3/b8-7+,13-12-,17-9+;
InChIKeyCKEWSXKLWWKEMK-KMONODQZSA-N
XLogP2.66
TPSA126.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-methanimidoyl-3-(methylamino)-3-(2-methylpropoxy)prop-2-enoic acid
CID 143664817
ethyl (E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enoate
CID 89323196
ethyl (Z)-3-cyclopropyl-2-methanimidoylbut-2-enoate
CID 145289787
ethyl (Z)-3-(2-hydroxyethylamino)-2-(methyliminomethyl)-3-(2-methylpropoxy)prop-2-enoate
CID 154555001
ethyl 3-hydroxy-2-methanimidoyl-3-phenylprop-2-enoate
CID 136776858
ethyl (Z)-3-[(6-chloro-2-pyridinyl)amino]-2-methanimidoyl-3-methoxyprop-2-enoate
CID 144586178
(Z)-2-methanimidoyl-3-(2-methylprop-2-enoxy)-3-(propan-2-ylamino)prop-2-enamide
CID 163605902
ethyl (E)-2-methyl-3-(2-methylpropoxy)prop-2-enoate
CID 153430214
ethyl (Z)-2-fluoro-7-imino-6-oxohept-2-enoate
CID 11344684
4-amino-5-methanimidoyl-7-methyloct-4-ene-2,6-dione
CID 173498344
ethyl 3-hydroxy-5-imino-4-methyl-2-oxopentanoate
CID 91114703
ethyl 4-imino-3-oxobutanoate
CID 91505562

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl (Z)-3-[[(E)-3-(carbamoylamino)-3-methylbut-1-enyl]amino]-2-methanimidoyl-3-(2-methylpropoxy)prop-2-enoate?
The IUPAC name of ethane;ethyl (Z)-3-[[(E)-3-(carbamoylamino)-3-methylbut-1-enyl]amino]-2-methanimidoyl-3-(2-methylpropoxy)prop-2-enoate (CID 143462721) is ethane;ethyl (Z)-3-[[(E)-3-(carbamoylamino)-3-methylbut-1-enyl]amino]-2-methanimidoyl-3-(2-methylpropoxy)prop-2-enoate.
What is the SMILES notation for ethane;ethyl (Z)-3-[[(E)-3-(carbamoylamino)-3-methylbut-1-enyl]amino]-2-methanimidoyl-3-(2-methylpropoxy)prop-2-enoate?
The canonical SMILES for ethane;ethyl (Z)-3-[[(E)-3-(carbamoylamino)-3-methylbut-1-enyl]amino]-2-methanimidoyl-3-(2-methylpropoxy)prop-2-enoate is CC.[H]/N=C/C(C(=O)OCC)=C(\N/C=C/C(C)(C)NC(N)=O)OCC(C)C.
What is the InChIKey of ethane;ethyl (Z)-3-[[(E)-3-(carbamoylamino)-3-methylbut-1-enyl]amino]-2-methanimidoyl-3-(2-methylpropoxy)prop-2-enoate?
The InChIKey is CKEWSXKLWWKEMK-KMONODQZSA-N. The full InChI is InChI=1S/C16H28N4O4.C2H6/c1-6-23-14(21)12(9-17)13(24-10-11(2)3)19-8-7-16(4,5)20-15(18)22;1-2/h7-9,11,17,19H,6,10H2,1-5H3,(H3,18,20,22);1-2H3/b8-7+,13-12-,17-9+;.
What are the key properties of ethane;ethyl (Z)-3-[[(E)-3-(carbamoylamino)-3-methylbut-1-enyl]amino]-2-methanimidoyl-3-(2-methylpropoxy)prop-2-enoate?
ethane;ethyl (Z)-3-[[(E)-3-(carbamoylamino)-3-methylbut-1-enyl]amino]-2-methanimidoyl-3-(2-methylpropoxy)prop-2-enoate has a molecular weight of 370.49 g/mol, XLogP of 2.66, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl (Z)-3-[[(E)-3-(carbamoylamino)-3-methylbut-1-enyl]amino]-2-methanimidoyl-3-(2-methylpropoxy)prop-2-enoate is sourced from PubChem (CID 143462721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).