(4-methoxyphenyl)methyl N-[(Z)-[4-(benzylamino)-4-oxobutan-2-ylidene]amino]carbamate

C20H23N3O4 — CID 92540458

IUPAC(4-methoxyphenyl)methyl N-[(Z)-[4-(benzylamino)-4-oxobutan-2-ylidene]amino]carbamate
SMILESCOc1ccc(COC(=O)N/N=C(/C)CC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C20H23N3O4/c1-15(12-19(24)21-13-16-6-4-3-5-7-16)22-23-20(25)27-14-17-8-10-18(26-2)11-9-17/h3-11H,12-14H2,1-2H3,(H,21,24)(H,23,25)/b22-15-
InChIKeyYNLCKYYKRADTQO-JCMHNJIXSA-N
MW369.42 g/mol
LogP3.00
Rot. Bonds8

About (4-methoxyphenyl)methyl N-[(Z)-[4-(benzylamino)-4-oxobutan-2-ylidene]amino]carbamate

(4-methoxyphenyl)methyl N-[(Z)-[4-(benzylamino)-4-oxobutan-2-ylidene]amino]carbamate (PubChem CID 92540458) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl N-[(Z)-[4-(benzylamino)-4-oxobutan-2-ylidene]amino]carbamate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl N-[(Z)-[4-(benzylamino)-4-oxobutan-2-ylidene]amino]carbamate
PubChem CID92540458
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name(4-methoxyphenyl)methyl N-[(Z)-[4-(benzylamino)-4-oxobutan-2-ylidene]amino]carbamate
SMILESCOc1ccc(COC(=O)N/N=C(/C)CC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C20H23N3O4/c1-15(12-19(24)21-13-16-6-4-3-5-7-16)22-23-20(25)27-14-17-8-10-18(26-2)11-9-17/h3-11H,12-14H2,1-2H3,(H,21,24)(H,23,25)/b22-15-
InChIKeyYNLCKYYKRADTQO-JCMHNJIXSA-N
XLogP3.00
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(4-methoxyphenyl)methyl N-[(Z)-[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]carbamate
CID 6382636
(4-methoxyphenyl)methyl N-[[4-(tert-butylamino)-4-oxobutan-2-ylidene]amino]carbamate
CID 4247704
2-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide
CID 3105443
3-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide
CID 3105446
(4-methoxyphenyl)methyl N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]carbamate
CID 2876720
N-benzyl-2-(4-methoxyphenyl)acetamide
CID 795936
(4-methoxyphenyl)methyl N-(3-hydroxyiminobutan-2-ylideneamino)carbamate
CID 135406145
benzyl N-[[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]methyl]carbamate
CID 68517635
benzyl N-[(3-methoxyphenyl)methyl]carbamate
CID 110779928
(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005
(3Z)-N-[(4-chlorophenyl)methyl]-3-[(2-phenylacetyl)hydrazinylidene]butanamide
CID 6369433
benzyl N-[(Z)-(4-methoxyphenyl)methylideneamino]carbamate
CID 6091794

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl N-[(Z)-[4-(benzylamino)-4-oxobutan-2-ylidene]amino]carbamate?
The IUPAC name of (4-methoxyphenyl)methyl N-[(Z)-[4-(benzylamino)-4-oxobutan-2-ylidene]amino]carbamate (CID 92540458) is (4-methoxyphenyl)methyl N-[(Z)-[4-(benzylamino)-4-oxobutan-2-ylidene]amino]carbamate.
What is the SMILES notation for (4-methoxyphenyl)methyl N-[(Z)-[4-(benzylamino)-4-oxobutan-2-ylidene]amino]carbamate?
The canonical SMILES for (4-methoxyphenyl)methyl N-[(Z)-[4-(benzylamino)-4-oxobutan-2-ylidene]amino]carbamate is COc1ccc(COC(=O)N/N=C(/C)CC(=O)NCc2ccccc2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl N-[(Z)-[4-(benzylamino)-4-oxobutan-2-ylidene]amino]carbamate?
The InChIKey is YNLCKYYKRADTQO-JCMHNJIXSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-15(12-19(24)21-13-16-6-4-3-5-7-16)22-23-20(25)27-14-17-8-10-18(26-2)11-9-17/h3-11H,12-14H2,1-2H3,(H,21,24)(H,23,25)/b22-15-.
What are the key properties of (4-methoxyphenyl)methyl N-[(Z)-[4-(benzylamino)-4-oxobutan-2-ylidene]amino]carbamate?
(4-methoxyphenyl)methyl N-[(Z)-[4-(benzylamino)-4-oxobutan-2-ylidene]amino]carbamate has a molecular weight of 369.42 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl N-[(Z)-[4-(benzylamino)-4-oxobutan-2-ylidene]amino]carbamate is sourced from PubChem (CID 92540458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).