N-[(2E,3Z)-2-ethylidenehepta-3,6-dienyl]formamide;2-(3-imidazol-1-ylpropyl)-3-methyl-1,2,6-oxadiazinane

C20H33N5O2 — CID 142043847

IUPACN-[(2E,3Z)-2-ethylidenehepta-3,6-dienyl]formamide;2-(3-imidazol-1-ylpropyl)-3-methyl-1,2,6-oxadiazinane
SMILESC=CC/C=C\C(=C/C)CNC=O.CC1CCNON1CCCn1ccnc1
InChIInChI=1S/C10H18N4O.C10H15NO/c1-10-3-4-12-15-14(10)7-2-6-13-8-5-11-9-13;1-3-5-6-7-10(4-2)8-11-9-12/h5,8-10,12H,2-4,6-7H2,1H3;3-4,6-7,9H,1,5,8H2,2H3,(H,11,12)/b;7-6-,10-4+
InChIKeyRTIXSBJCXCOBOS-SNIKKGLJSA-N
MW375.52 g/mol
LogP2.61
Rot. Bonds10

About N-[(2E,3Z)-2-ethylidenehepta-3,6-dienyl]formamide;2-(3-imidazol-1-ylpropyl)-3-methyl-1,2,6-oxadiazinane

N-[(2E,3Z)-2-ethylidenehepta-3,6-dienyl]formamide;2-(3-imidazol-1-ylpropyl)-3-methyl-1,2,6-oxadiazinane (PubChem CID 142043847) has the molecular formula C20H33N5O2 and a molecular weight of 375.52 g/mol. Its IUPAC name is N-[(2E,3Z)-2-ethylidenehepta-3,6-dienyl]formamide;2-(3-imidazol-1-ylpropyl)-3-methyl-1,2,6-oxadiazinane.

Molecular Properties

Compound NameN-[(2E,3Z)-2-ethylidenehepta-3,6-dienyl]formamide;2-(3-imidazol-1-ylpropyl)-3-methyl-1,2,6-oxadiazinane
PubChem CID142043847
Molecular FormulaC20H33N5O2
Molecular Weight375.52 g/mol
Exact Mass375.26
IUPAC NameN-[(2E,3Z)-2-ethylidenehepta-3,6-dienyl]formamide;2-(3-imidazol-1-ylpropyl)-3-methyl-1,2,6-oxadiazinane
SMILESC=CC/C=C\C(=C/C)CNC=O.CC1CCNON1CCCn1ccnc1
InChIInChI=1S/C10H18N4O.C10H15NO/c1-10-3-4-12-15-14(10)7-2-6-13-8-5-11-9-13;1-3-5-6-7-10(4-2)8-11-9-12/h5,8-10,12H,2-4,6-7H2,1H3;3-4,6-7,9H,1,5,8H2,2H3,(H,11,12)/b;7-6-,10-4+
InChIKeyRTIXSBJCXCOBOS-SNIKKGLJSA-N
XLogP2.61
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1H-imidazol-1-ylmethyl)propyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
CID 56707322
1-(3-Imidazol-1-ylpropyl)-3-[2-(5-methyl-5-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)propan-2-yl]urea
CID 142030607
ethane;N-[6-(imidazol-1-ylmethyl)cyclohepta-1,6-dien-1-yl]formamide
CID 143246262
3-[1-(imidazole-1-carbonyl)piperidin-4-yl]-4,5,8,9-tetrahydro-1H-1,3-benzodiazepin-2-one
CID 143632778
7-ethyl-3-[1-(imidazole-1-carbonyl)piperidin-4-yl]-6-[(Z)-prop-1-enyl]-4,5-dihydro-1H-1,3-diazepin-2-one
CID 143761732
(E,4S)-4-[(2-formamidoacetyl)-methylamino]-N-(3-imidazol-1-ylpropyl)-2,5-dimethylhex-2-enamide;propane;1-propan-2-ylpiperidine
CID 157620373
N-[(3E,4Z)-1-imidazol-1-yl-3-prop-2-enylidenehepta-4,6-dien-2-yl]acetamide
CID 166966639
1-(3-Cyclohexa-1,5-dien-1-ylpropyl)-3-(1-imidazol-1-ylpropan-2-yl)-1-(2-methoxyethyl)urea;molecular hydrogen
CID 168979426
1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(4-imidazol-1-ylbutyl)urea
CID 72048517
1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(1-imidazol-1-ylpropan-2-yl)urea
CID 72051382
N-(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-N'-[3-(1H-imidazol-1-yl)propyl]urea
CID 72883787
2-hydroxy-N-[1-(1H-imidazol-1-ylmethyl)propyl]-4,6-dimethylnicotinamide
CID 86287209

Frequently Asked Questions

What is the IUPAC name of N-[(2E,3Z)-2-ethylidenehepta-3,6-dienyl]formamide;2-(3-imidazol-1-ylpropyl)-3-methyl-1,2,6-oxadiazinane?
The IUPAC name of N-[(2E,3Z)-2-ethylidenehepta-3,6-dienyl]formamide;2-(3-imidazol-1-ylpropyl)-3-methyl-1,2,6-oxadiazinane (CID 142043847) is N-[(2E,3Z)-2-ethylidenehepta-3,6-dienyl]formamide;2-(3-imidazol-1-ylpropyl)-3-methyl-1,2,6-oxadiazinane.
What is the SMILES notation for N-[(2E,3Z)-2-ethylidenehepta-3,6-dienyl]formamide;2-(3-imidazol-1-ylpropyl)-3-methyl-1,2,6-oxadiazinane?
The canonical SMILES for N-[(2E,3Z)-2-ethylidenehepta-3,6-dienyl]formamide;2-(3-imidazol-1-ylpropyl)-3-methyl-1,2,6-oxadiazinane is C=CC/C=C\C(=C/C)CNC=O.CC1CCNON1CCCn1ccnc1.
What is the InChIKey of N-[(2E,3Z)-2-ethylidenehepta-3,6-dienyl]formamide;2-(3-imidazol-1-ylpropyl)-3-methyl-1,2,6-oxadiazinane?
The InChIKey is RTIXSBJCXCOBOS-SNIKKGLJSA-N. The full InChI is InChI=1S/C10H18N4O.C10H15NO/c1-10-3-4-12-15-14(10)7-2-6-13-8-5-11-9-13;1-3-5-6-7-10(4-2)8-11-9-12/h5,8-10,12H,2-4,6-7H2,1H3;3-4,6-7,9H,1,5,8H2,2H3,(H,11,12)/b;7-6-,10-4+.
What are the key properties of N-[(2E,3Z)-2-ethylidenehepta-3,6-dienyl]formamide;2-(3-imidazol-1-ylpropyl)-3-methyl-1,2,6-oxadiazinane?
N-[(2E,3Z)-2-ethylidenehepta-3,6-dienyl]formamide;2-(3-imidazol-1-ylpropyl)-3-methyl-1,2,6-oxadiazinane has a molecular weight of 375.52 g/mol, XLogP of 2.61, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,3Z)-2-ethylidenehepta-3,6-dienyl]formamide;2-(3-imidazol-1-ylpropyl)-3-methyl-1,2,6-oxadiazinane is sourced from PubChem (CID 142043847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).