[(E)-[(3E)-3-(naphthalen-1-ylcarbamoyloxyimino)butan-2-ylidene]amino] N-naphthalen-1-ylcarbamate

C26H22N4O4 — CID 43835675

IUPAC[(E)-[(3E)-3-(naphthalen-1-ylcarbamoyloxyimino)butan-2-ylidene]amino] N-naphthalen-1-ylcarbamate
SMILESCC(=N\OC(=O)Nc1cccc2ccccc12)/C(C)=N/OC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C26H22N4O4/c1-17(29-33-25(31)27-23-15-7-11-19-9-3-5-13-21(19)23)18(2)30-34-26(32)28-24-16-8-12-20-10-4-6-14-22(20)24/h3-16H,1-2H3,(H,27,31)(H,28,32)/b29-17+,30-18+
InChIKeyVPKIFAFJFJBDJO-YAGSLNJISA-N
MW454.49 g/mol
LogP6.54
Rot. Bonds5

About [(E)-[(3E)-3-(naphthalen-1-ylcarbamoyloxyimino)butan-2-ylidene]amino] N-naphthalen-1-ylcarbamate

[(E)-[(3E)-3-(naphthalen-1-ylcarbamoyloxyimino)butan-2-ylidene]amino] N-naphthalen-1-ylcarbamate (PubChem CID 43835675) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is [(E)-[(3E)-3-(naphthalen-1-ylcarbamoyloxyimino)butan-2-ylidene]amino] N-naphthalen-1-ylcarbamate.

Molecular Properties

Compound Name[(E)-[(3E)-3-(naphthalen-1-ylcarbamoyloxyimino)butan-2-ylidene]amino] N-naphthalen-1-ylcarbamate
PubChem CID43835675
Molecular FormulaC26H22N4O4
Molecular Weight454.49 g/mol
Exact Mass454.16
IUPAC Name[(E)-[(3E)-3-(naphthalen-1-ylcarbamoyloxyimino)butan-2-ylidene]amino] N-naphthalen-1-ylcarbamate
SMILESCC(=N\OC(=O)Nc1cccc2ccccc12)/C(C)=N/OC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C26H22N4O4/c1-17(29-33-25(31)27-23-15-7-11-19-9-3-5-13-21(19)23)18(2)30-34-26(32)28-24-16-8-12-20-10-4-6-14-22(20)24/h3-16H,1-2H3,(H,27,31)(H,28,32)/b29-17+,30-18+
InChIKeyVPKIFAFJFJBDJO-YAGSLNJISA-N
XLogP6.54
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[1-(4-methylphenyl)-1-oxopropan-2-ylidene]amino] N-naphthalen-1-ylcarbamate
CID 6241092
[(Z)-1-phenyldodecylideneamino] N-naphthalen-1-ylcarbamate
CID 6535809
[1-(4-cyclohexylphenyl)ethylideneamino] N-naphthalen-1-ylcarbamate
CID 4568499
naphthalen-1-ylurea;hydrochloride
CID 141142203
(N'-naphthalen-1-ylcarbamimidoyl) N-naphthalen-1-ylcarbamate
CID 68502667
1,3,4-trihydroxybutan-2-yl N-naphthalen-1-ylcarbamate
CID 67868291
1-naphthalen-1-yl-3-[2-(naphthalen-1-ylcarbamoylamino)phenyl]urea
CID 177491059
1-naphthalen-1-yl-3-[5-(naphthalen-1-ylcarbamoylamino)naphthalen-1-yl]urea
CID 27190755
N,N'-dinaphthalen-1-ylbutanediamide
CID 1346643
ethyl 2-(naphthalen-1-ylcarbamoylimino)propanoate
CID 90911005
(2-carbamoylphenyl) N-naphthalen-1-ylcarbamate
CID 4121359
methyl N-[5-(methoxycarbonylamino)naphthalen-1-yl]carbamate
CID 4594667

Frequently Asked Questions

What is the IUPAC name of [(E)-[(3E)-3-(naphthalen-1-ylcarbamoyloxyimino)butan-2-ylidene]amino] N-naphthalen-1-ylcarbamate?
The IUPAC name of [(E)-[(3E)-3-(naphthalen-1-ylcarbamoyloxyimino)butan-2-ylidene]amino] N-naphthalen-1-ylcarbamate (CID 43835675) is [(E)-[(3E)-3-(naphthalen-1-ylcarbamoyloxyimino)butan-2-ylidene]amino] N-naphthalen-1-ylcarbamate.
What is the SMILES notation for [(E)-[(3E)-3-(naphthalen-1-ylcarbamoyloxyimino)butan-2-ylidene]amino] N-naphthalen-1-ylcarbamate?
The canonical SMILES for [(E)-[(3E)-3-(naphthalen-1-ylcarbamoyloxyimino)butan-2-ylidene]amino] N-naphthalen-1-ylcarbamate is CC(=N\OC(=O)Nc1cccc2ccccc12)/C(C)=N/OC(=O)Nc1cccc2ccccc12.
What is the InChIKey of [(E)-[(3E)-3-(naphthalen-1-ylcarbamoyloxyimino)butan-2-ylidene]amino] N-naphthalen-1-ylcarbamate?
The InChIKey is VPKIFAFJFJBDJO-YAGSLNJISA-N. The full InChI is InChI=1S/C26H22N4O4/c1-17(29-33-25(31)27-23-15-7-11-19-9-3-5-13-21(19)23)18(2)30-34-26(32)28-24-16-8-12-20-10-4-6-14-22(20)24/h3-16H,1-2H3,(H,27,31)(H,28,32)/b29-17+,30-18+.
What are the key properties of [(E)-[(3E)-3-(naphthalen-1-ylcarbamoyloxyimino)butan-2-ylidene]amino] N-naphthalen-1-ylcarbamate?
[(E)-[(3E)-3-(naphthalen-1-ylcarbamoyloxyimino)butan-2-ylidene]amino] N-naphthalen-1-ylcarbamate has a molecular weight of 454.49 g/mol, XLogP of 6.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(3E)-3-(naphthalen-1-ylcarbamoyloxyimino)butan-2-ylidene]amino] N-naphthalen-1-ylcarbamate is sourced from PubChem (CID 43835675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).