(4-methoxyphenyl)methyl N-[[4-(tert-butylamino)-4-oxobutan-2-ylidene]amino]carbamate

C17H25N3O4 — CID 4247704

IUPAC(4-methoxyphenyl)methyl N-[[4-(tert-butylamino)-4-oxobutan-2-ylidene]amino]carbamate
SMILESCOc1ccc(COC(=O)NN=C(C)CC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C17H25N3O4/c1-12(10-15(21)18-17(2,3)4)19-20-16(22)24-11-13-6-8-14(23-5)9-7-13/h6-9H,10-11H2,1-5H3,(H,18,21)(H,20,22)
InChIKeyZNBXFLKYPPUQEF-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.60
Rot. Bonds6

About (4-methoxyphenyl)methyl N-[[4-(tert-butylamino)-4-oxobutan-2-ylidene]amino]carbamate

(4-methoxyphenyl)methyl N-[[4-(tert-butylamino)-4-oxobutan-2-ylidene]amino]carbamate (PubChem CID 4247704) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl N-[[4-(tert-butylamino)-4-oxobutan-2-ylidene]amino]carbamate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl N-[[4-(tert-butylamino)-4-oxobutan-2-ylidene]amino]carbamate
PubChem CID4247704
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name(4-methoxyphenyl)methyl N-[[4-(tert-butylamino)-4-oxobutan-2-ylidene]amino]carbamate
SMILESCOc1ccc(COC(=O)NN=C(C)CC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C17H25N3O4/c1-12(10-15(21)18-17(2,3)4)19-20-16(22)24-11-13-6-8-14(23-5)9-7-13/h6-9H,10-11H2,1-5H3,(H,18,21)(H,20,22)
InChIKeyZNBXFLKYPPUQEF-UHFFFAOYSA-N
XLogP2.60
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.60
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-(benzylamino)-4-oxobutan-2-ylidene]amino]carbamate
CID 92540458
(4-methoxyphenyl)methyl N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]carbamate
CID 2876720
(4-methoxyphenyl)methyl N-[(Z)-[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]carbamate
CID 6382636
(4-methoxyphenyl)methyl N-(3-hydroxyiminobutan-2-ylideneamino)carbamate
CID 135406145
(4-methoxyphenyl)methyl N-[(E)-[4-(2-methyl-5-nitroanilino)-4-oxobutan-2-ylidene]amino]carbamate
CID 46501559
tert-butyl 2-[(4-methoxyphenyl)methoxy]prop-2-enoate
CID 11380047
N-(butan-2-ylideneamino)-2-(4-methoxyphenyl)acetamide
CID 968760
(4-acetamidophenyl)methyl N-tert-butylcarbamate
CID 155455042
N'-[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]oxamide
CID 9120892
N-tert-butyl-3-[2-(4-methoxyphenyl)ethylamino]propanamide
CID 109025890
(4-methoxyphenyl)methyl N-(1-cyano-1-phenylethyl)carbamate
CID 57179451
benzyl N-[(Z)-(4-methoxyphenyl)methylideneamino]carbamate
CID 6091794

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl N-[[4-(tert-butylamino)-4-oxobutan-2-ylidene]amino]carbamate?
The IUPAC name of (4-methoxyphenyl)methyl N-[[4-(tert-butylamino)-4-oxobutan-2-ylidene]amino]carbamate (CID 4247704) is (4-methoxyphenyl)methyl N-[[4-(tert-butylamino)-4-oxobutan-2-ylidene]amino]carbamate.
What is the SMILES notation for (4-methoxyphenyl)methyl N-[[4-(tert-butylamino)-4-oxobutan-2-ylidene]amino]carbamate?
The canonical SMILES for (4-methoxyphenyl)methyl N-[[4-(tert-butylamino)-4-oxobutan-2-ylidene]amino]carbamate is COc1ccc(COC(=O)NN=C(C)CC(=O)NC(C)(C)C)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl N-[[4-(tert-butylamino)-4-oxobutan-2-ylidene]amino]carbamate?
The InChIKey is ZNBXFLKYPPUQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-12(10-15(21)18-17(2,3)4)19-20-16(22)24-11-13-6-8-14(23-5)9-7-13/h6-9H,10-11H2,1-5H3,(H,18,21)(H,20,22).
What are the key properties of (4-methoxyphenyl)methyl N-[[4-(tert-butylamino)-4-oxobutan-2-ylidene]amino]carbamate?
(4-methoxyphenyl)methyl N-[[4-(tert-butylamino)-4-oxobutan-2-ylidene]amino]carbamate has a molecular weight of 335.40 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl N-[[4-(tert-butylamino)-4-oxobutan-2-ylidene]amino]carbamate is sourced from PubChem (CID 4247704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).