1-[(E)-[(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ylidene]amino]-3-(4-chlorophenyl)urea

C21H22ClN3O3 — CID 56968621

IUPAC1-[(E)-[(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ylidene]amino]-3-(4-chlorophenyl)urea
SMILESCC(C)(C)C(/C=C/c1ccc2c(c1)OCO2)=N/NC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O3/c1-21(2,3)19(11-5-14-4-10-17-18(12-14)28-13-27-17)24-25-20(26)23-16-8-6-15(22)7-9-16/h4-12H,13H2,1-3H3,(H2,23,25,26)/b11-5+,24-19+
InChIKeyYWJFQACPHPXPPZ-XYPKPTLHSA-N
MW399.88 g/mol
LogP5.31
Rot. Bonds4

About 1-[(E)-[(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ylidene]amino]-3-(4-chlorophenyl)urea

1-[(E)-[(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ylidene]amino]-3-(4-chlorophenyl)urea (PubChem CID 56968621) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 1-[(E)-[(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ylidene]amino]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[(E)-[(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ylidene]amino]-3-(4-chlorophenyl)urea
PubChem CID56968621
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name1-[(E)-[(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ylidene]amino]-3-(4-chlorophenyl)urea
SMILESCC(C)(C)C(/C=C/c1ccc2c(c1)OCO2)=N/NC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O3/c1-21(2,3)19(11-5-14-4-10-17-18(12-14)28-13-27-17)24-25-20(26)23-16-8-6-15(22)7-9-16/h4-12H,13H2,1-3H3,(H2,23,25,26)/b11-5+,24-19+
InChIKeyYWJFQACPHPXPPZ-XYPKPTLHSA-N
XLogP5.31
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.88
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 692455
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-chlorobenzamide
CID 5404525
N-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]-4-chlorobenzenesulfonamide
CID 169494312
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 40832898
(E)-N-(1-amino-2-methylpropan-2-yl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 55163529
3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 4263710
1,3-benzodioxole-5-carbaldehyde;(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one;3,3-dimethylbutan-2-one
CID 157257701
N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]prop-2-enamide
CID 146600047
N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-5-tert-butyl-1H-pyrazole-3-carboxamide
CID 1275805
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4803071
N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-2-fluorobenzamide
CID 726709

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ylidene]amino]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[(E)-[(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ylidene]amino]-3-(4-chlorophenyl)urea (CID 56968621) is 1-[(E)-[(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ylidene]amino]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[(E)-[(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ylidene]amino]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[(E)-[(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ylidene]amino]-3-(4-chlorophenyl)urea is CC(C)(C)C(/C=C/c1ccc2c(c1)OCO2)=N/NC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-[(E)-[(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ylidene]amino]-3-(4-chlorophenyl)urea?
The InChIKey is YWJFQACPHPXPPZ-XYPKPTLHSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-21(2,3)19(11-5-14-4-10-17-18(12-14)28-13-27-17)24-25-20(26)23-16-8-6-15(22)7-9-16/h4-12H,13H2,1-3H3,(H2,23,25,26)/b11-5+,24-19+.
What are the key properties of 1-[(E)-[(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ylidene]amino]-3-(4-chlorophenyl)urea?
1-[(E)-[(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ylidene]amino]-3-(4-chlorophenyl)urea has a molecular weight of 399.88 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ylidene]amino]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 56968621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).