(4-methoxyphenyl)methyl N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]carbamate

C23H31N3O4 — CID 2876720

IUPAC(4-methoxyphenyl)methyl N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]carbamate
SMILESCOc1ccc(COC(=O)NN=C(C)CC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H31N3O4/c1-15(25-26-22(28)30-14-16-3-5-20(29-2)6-4-16)7-21(27)24-23-11-17-8-18(12-23)10-19(9-17)13-23/h3-6,17-19H,7-14H2,1-2H3,(H,24,27)(H,26,28)
InChIKeySUKPTOOACCSSCY-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.77
Rot. Bonds7

About (4-methoxyphenyl)methyl N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]carbamate

(4-methoxyphenyl)methyl N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]carbamate (PubChem CID 2876720) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]carbamate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]carbamate
PubChem CID2876720
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name(4-methoxyphenyl)methyl N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]carbamate
SMILESCOc1ccc(COC(=O)NN=C(C)CC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H31N3O4/c1-15(25-26-22(28)30-14-16-3-5-20(29-2)6-4-16)7-21(27)24-23-11-17-8-18(12-23)10-19(9-17)13-23/h3-6,17-19H,7-14H2,1-2H3,(H,24,27)(H,26,28)
InChIKeySUKPTOOACCSSCY-UHFFFAOYSA-N
XLogP3.77
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.77
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-[[4-(tert-butylamino)-4-oxobutan-2-ylidene]amino]carbamate
CID 4247704
N-[(E)-[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide
CID 171979000
(4-methoxyphenyl)methyl N-[(Z)-[4-(benzylamino)-4-oxobutan-2-ylidene]amino]carbamate
CID 92540458
(4-methoxyphenyl)methyl N-[(Z)-[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]carbamate
CID 6382636
N'-(1-adamantyl)-N-[(4-methoxyphenyl)methyl]butanediamide
CID 4028517
(4-methoxyphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16577369
(4-methoxyphenyl)methyl N-(3-hydroxyiminobutan-2-ylideneamino)carbamate
CID 135406145
N-(1-adamantyl)-2-[[amino-(4-methoxyphenyl)methylidene]amino]oxyacetamide
CID 75136185
N-(1-adamantyl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 29318028
N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide
CID 3108558
4-acetamido-N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]benzamide
CID 4534624
(4-methoxyphenyl)methyl N-[(E)-[4-(2-methyl-5-nitroanilino)-4-oxobutan-2-ylidene]amino]carbamate
CID 46501559

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]carbamate?
The IUPAC name of (4-methoxyphenyl)methyl N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]carbamate (CID 2876720) is (4-methoxyphenyl)methyl N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]carbamate.
What is the SMILES notation for (4-methoxyphenyl)methyl N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]carbamate?
The canonical SMILES for (4-methoxyphenyl)methyl N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]carbamate is COc1ccc(COC(=O)NN=C(C)CC(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]carbamate?
The InChIKey is SUKPTOOACCSSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-15(25-26-22(28)30-14-16-3-5-20(29-2)6-4-16)7-21(27)24-23-11-17-8-18(12-23)10-19(9-17)13-23/h3-6,17-19H,7-14H2,1-2H3,(H,24,27)(H,26,28).
What are the key properties of (4-methoxyphenyl)methyl N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]carbamate?
(4-methoxyphenyl)methyl N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]carbamate has a molecular weight of 413.52 g/mol, XLogP of 3.77, 7 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-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]carbamate is sourced from PubChem (CID 2876720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).