1-diazenyl-3-[2-[[(Z)-1-(5-ethyl-6-methylcyclohexa-1,5-dien-1-yl)ethylideneamino]oxymethyl]-3-methylphenyl]-1-methylurea

C21H29N5O2 — CID 172985711

IUPAC1-diazenyl-3-[2-[[(Z)-1-(5-ethyl-6-methylcyclohexa-1,5-dien-1-yl)ethylideneamino]oxymethyl]-3-methylphenyl]-1-methylurea
SMILES[H]/N=N/N(C)C(=O)Nc1cccc(C)c1CO/N=C(/C)C1=CCCC(CC)=C1C
InChIInChI=1S/C21H29N5O2/c1-6-17-10-8-11-18(15(17)3)16(4)24-28-13-19-14(2)9-7-12-20(19)23-21(27)26(5)25-22/h7,9,11-12,22H,6,8,10,13H2,1-5H3,(H,23,27)/b24-16-,25-22+
InChIKeyURGFFFQGNDMEIR-FOUXXRDISA-N
MW383.50 g/mol
LogP5.74
Rot. Bonds7

About 1-diazenyl-3-[2-[[(Z)-1-(5-ethyl-6-methylcyclohexa-1,5-dien-1-yl)ethylideneamino]oxymethyl]-3-methylphenyl]-1-methylurea

1-diazenyl-3-[2-[[(Z)-1-(5-ethyl-6-methylcyclohexa-1,5-dien-1-yl)ethylideneamino]oxymethyl]-3-methylphenyl]-1-methylurea (PubChem CID 172985711) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 1-diazenyl-3-[2-[[(Z)-1-(5-ethyl-6-methylcyclohexa-1,5-dien-1-yl)ethylideneamino]oxymethyl]-3-methylphenyl]-1-methylurea.

Molecular Properties

Compound Name1-diazenyl-3-[2-[[(Z)-1-(5-ethyl-6-methylcyclohexa-1,5-dien-1-yl)ethylideneamino]oxymethyl]-3-methylphenyl]-1-methylurea
PubChem CID172985711
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name1-diazenyl-3-[2-[[(Z)-1-(5-ethyl-6-methylcyclohexa-1,5-dien-1-yl)ethylideneamino]oxymethyl]-3-methylphenyl]-1-methylurea
SMILES[H]/N=N/N(C)C(=O)Nc1cccc(C)c1CO/N=C(/C)C1=CCCC(CC)=C1C
InChIInChI=1S/C21H29N5O2/c1-6-17-10-8-11-18(15(17)3)16(4)24-28-13-19-14(2)9-7-12-20(19)23-21(27)26(5)25-22/h7,9,11-12,22H,6,8,10,13H2,1-5H3,(H,23,27)/b24-16-,25-22+
InChIKeyURGFFFQGNDMEIR-FOUXXRDISA-N
XLogP5.74
TPSA90.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.50
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[2-[[diazenyl(methyl)carbamoyl]amino]-6-methylphenyl]methoxy]propanamide
CID 90192878
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1-amino-3-[2-(methoxymethyl)-3-methylphenyl]-1-methylurea
CID 129110314
1-diazenyl-1-methyl-3-[2-methyl-3-(trifluoromethyl)phenyl]urea
CID 163985169
1-amino-1-methyl-3-[3-methyl-2-[[2-methyl-4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenoxy]methyl]phenyl]urea
CID 144659552
3-[3-chloro-2-[[4-(4-ethylpyrimidin-2-yl)-2-methylphenoxy]methyl]phenyl]-1-diazenyl-1-methylurea
CID 147688565
1-ethenyl-1-methylhydrazine;2-[[1-(3-ethyl-2-methylphenyl)ethylideneamino]oxymethyl]-N,3-dimethylaniline
CID 144635428
3-[2-[[4-(4-chloro-2-pyridinyl)-2-methylphenyl]methoxy]-3-methylphenyl]-1-diazenyl-1-methylurea
CID 163767560
3-[5-cyclopropyl-4-[(2-methylphenoxy)methyl]-1H-pyrazol-3-yl]-1-diazenyl-1-methylurea
CID 137250692
1-amino-3-[3-cyclopropyl-2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1-methylurea
CID 144635528
[2-[[1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]oxymethyl]-3-methylphenyl]-(methoxymethyl)carbamic acid
CID 173323715
methyl (2E)-2-[2-[[(E)-1-(2-ethoxyphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024244

Frequently Asked Questions

What is the IUPAC name of 1-diazenyl-3-[2-[[(Z)-1-(5-ethyl-6-methylcyclohexa-1,5-dien-1-yl)ethylideneamino]oxymethyl]-3-methylphenyl]-1-methylurea?
The IUPAC name of 1-diazenyl-3-[2-[[(Z)-1-(5-ethyl-6-methylcyclohexa-1,5-dien-1-yl)ethylideneamino]oxymethyl]-3-methylphenyl]-1-methylurea (CID 172985711) is 1-diazenyl-3-[2-[[(Z)-1-(5-ethyl-6-methylcyclohexa-1,5-dien-1-yl)ethylideneamino]oxymethyl]-3-methylphenyl]-1-methylurea.
What is the SMILES notation for 1-diazenyl-3-[2-[[(Z)-1-(5-ethyl-6-methylcyclohexa-1,5-dien-1-yl)ethylideneamino]oxymethyl]-3-methylphenyl]-1-methylurea?
The canonical SMILES for 1-diazenyl-3-[2-[[(Z)-1-(5-ethyl-6-methylcyclohexa-1,5-dien-1-yl)ethylideneamino]oxymethyl]-3-methylphenyl]-1-methylurea is [H]/N=N/N(C)C(=O)Nc1cccc(C)c1CO/N=C(/C)C1=CCCC(CC)=C1C.
What is the InChIKey of 1-diazenyl-3-[2-[[(Z)-1-(5-ethyl-6-methylcyclohexa-1,5-dien-1-yl)ethylideneamino]oxymethyl]-3-methylphenyl]-1-methylurea?
The InChIKey is URGFFFQGNDMEIR-FOUXXRDISA-N. The full InChI is InChI=1S/C21H29N5O2/c1-6-17-10-8-11-18(15(17)3)16(4)24-28-13-19-14(2)9-7-12-20(19)23-21(27)26(5)25-22/h7,9,11-12,22H,6,8,10,13H2,1-5H3,(H,23,27)/b24-16-,25-22+.
What are the key properties of 1-diazenyl-3-[2-[[(Z)-1-(5-ethyl-6-methylcyclohexa-1,5-dien-1-yl)ethylideneamino]oxymethyl]-3-methylphenyl]-1-methylurea?
1-diazenyl-3-[2-[[(Z)-1-(5-ethyl-6-methylcyclohexa-1,5-dien-1-yl)ethylideneamino]oxymethyl]-3-methylphenyl]-1-methylurea has a molecular weight of 383.50 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diazenyl-3-[2-[[(Z)-1-(5-ethyl-6-methylcyclohexa-1,5-dien-1-yl)ethylideneamino]oxymethyl]-3-methylphenyl]-1-methylurea is sourced from PubChem (CID 172985711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).