N-[(Z)-[(3E)-3-(1,3-benzoxazol-2-ylhydrazinylidene)butan-2-ylidene]amino]-1,3-benzoxazol-2-amine

C18H16N6O2 — CID 171038353

IUPACN-[(Z)-[(3E)-3-(1,3-benzoxazol-2-ylhydrazinylidene)butan-2-ylidene]amino]-1,3-benzoxazol-2-amine
SMILESCC(=N/Nc1nc2ccccc2o1)/C(C)=N/Nc1nc2ccccc2o1
InChIInChI=1S/C18H16N6O2/c1-11(21-23-17-19-13-7-3-5-9-15(13)25-17)12(2)22-24-18-20-14-8-4-6-10-16(14)26-18/h3-10H,1-2H3,(H,19,23)(H,20,24)/b21-11-,22-12+
InChIKeyBJSBBFLEPMZCGB-ZCJKAFFOSA-N
MW348.37 g/mol
LogP4.24
Rot. Bonds5

About N-[(Z)-[(3E)-3-(1,3-benzoxazol-2-ylhydrazinylidene)butan-2-ylidene]amino]-1,3-benzoxazol-2-amine

N-[(Z)-[(3E)-3-(1,3-benzoxazol-2-ylhydrazinylidene)butan-2-ylidene]amino]-1,3-benzoxazol-2-amine (PubChem CID 171038353) has the molecular formula C18H16N6O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is N-[(Z)-[(3E)-3-(1,3-benzoxazol-2-ylhydrazinylidene)butan-2-ylidene]amino]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[(Z)-[(3E)-3-(1,3-benzoxazol-2-ylhydrazinylidene)butan-2-ylidene]amino]-1,3-benzoxazol-2-amine
PubChem CID171038353
Molecular FormulaC18H16N6O2
Molecular Weight348.37 g/mol
Exact Mass348.13
IUPAC NameN-[(Z)-[(3E)-3-(1,3-benzoxazol-2-ylhydrazinylidene)butan-2-ylidene]amino]-1,3-benzoxazol-2-amine
SMILESCC(=N/Nc1nc2ccccc2o1)/C(C)=N/Nc1nc2ccccc2o1
InChIInChI=1S/C18H16N6O2/c1-11(21-23-17-19-13-7-3-5-9-15(13)25-17)12(2)22-24-18-20-14-8-4-6-10-16(14)26-18/h3-10H,1-2H3,(H,19,23)(H,20,24)/b21-11-,22-12+
InChIKeyBJSBBFLEPMZCGB-ZCJKAFFOSA-N
XLogP4.24
TPSA100.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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-[1-[6-[N-(1,3-benzoxazol-2-ylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,3-benzoxazol-2-amine
CID 171340495
4-[(Z)-N-(1,3-benzoxazol-2-ylamino)-C-methylcarbonimidoyl]phenol
CID 135411214
N-[(Z)-(4-methylphenyl)methylideneamino]-1,3-benzoxazol-2-amine
CID 122707158
1-(1,3-benzoxazol-2-ylamino)-2-methylpropan-2-ol
CID 63118851
4-[(1,3-benzoxazol-2-ylhydrazinylidene)methyl]benzene-1,2,3-triol
CID 4599440
N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]-1,3-benzoxazol-2-amine
CID 6115065
N-[(Z)-(4-tert-butylphenyl)methylideneamino]-1,3-benzoxazol-2-amine
CID 6164765
N-propyl-1,3-benzoxazol-2-amine
CID 584386
N-(2,5-dimethylpyrrol-1-yl)-1,3-benzoxazol-2-amine
CID 79106270
2-(1,3-benzoxazol-2-ylamino)-2-methylpropan-1-ol
CID 60969632
N-[(Z)-(4-bromophenyl)methylideneamino]-1,3-benzoxazol-2-amine
CID 6243908
3-(1,3-benzoxazol-2-ylamino)-3-methylbutan-2-ol
CID 115865807

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(3E)-3-(1,3-benzoxazol-2-ylhydrazinylidene)butan-2-ylidene]amino]-1,3-benzoxazol-2-amine?
The IUPAC name of N-[(Z)-[(3E)-3-(1,3-benzoxazol-2-ylhydrazinylidene)butan-2-ylidene]amino]-1,3-benzoxazol-2-amine (CID 171038353) is N-[(Z)-[(3E)-3-(1,3-benzoxazol-2-ylhydrazinylidene)butan-2-ylidene]amino]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[(Z)-[(3E)-3-(1,3-benzoxazol-2-ylhydrazinylidene)butan-2-ylidene]amino]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[(Z)-[(3E)-3-(1,3-benzoxazol-2-ylhydrazinylidene)butan-2-ylidene]amino]-1,3-benzoxazol-2-amine is CC(=N/Nc1nc2ccccc2o1)/C(C)=N/Nc1nc2ccccc2o1.
What is the InChIKey of N-[(Z)-[(3E)-3-(1,3-benzoxazol-2-ylhydrazinylidene)butan-2-ylidene]amino]-1,3-benzoxazol-2-amine?
The InChIKey is BJSBBFLEPMZCGB-ZCJKAFFOSA-N. The full InChI is InChI=1S/C18H16N6O2/c1-11(21-23-17-19-13-7-3-5-9-15(13)25-17)12(2)22-24-18-20-14-8-4-6-10-16(14)26-18/h3-10H,1-2H3,(H,19,23)(H,20,24)/b21-11-,22-12+.
What are the key properties of N-[(Z)-[(3E)-3-(1,3-benzoxazol-2-ylhydrazinylidene)butan-2-ylidene]amino]-1,3-benzoxazol-2-amine?
N-[(Z)-[(3E)-3-(1,3-benzoxazol-2-ylhydrazinylidene)butan-2-ylidene]amino]-1,3-benzoxazol-2-amine has a molecular weight of 348.37 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(3E)-3-(1,3-benzoxazol-2-ylhydrazinylidene)butan-2-ylidene]amino]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 171038353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).