N-[(E)-[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide

C23H31N3O4 — CID 171979000

IUPACN-[(E)-[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N/N=C(\C)CC(=O)NC23CC4CC(CC(C4)C2)C3)c(OC)c1
InChIInChI=1S/C23H31N3O4/c1-14(25-26-22(28)19-5-4-18(29-2)10-20(19)30-3)6-21(27)24-23-11-15-7-16(12-23)9-17(8-15)13-23/h4-5,10,15-17H,6-9,11-13H2,1-3H3,(H,24,27)(H,26,28)/b25-14+
InChIKeyCVPPTXRDEHLWSF-AFUMVMLFSA-N
MW413.52 g/mol
LogP3.28
Rot. Bonds7

About N-[(E)-[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide

N-[(E)-[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide (PubChem CID 171979000) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[(E)-[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide
PubChem CID171979000
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC NameN-[(E)-[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N/N=C(\C)CC(=O)NC23CC4CC(CC(C4)C2)C3)c(OC)c1
InChIInChI=1S/C23H31N3O4/c1-14(25-26-22(28)19-5-4-18(29-2)10-20(19)30-3)6-21(27)24-23-11-15-7-16(12-23)9-17(8-15)13-23/h4-5,10,15-17H,6-9,11-13H2,1-3H3,(H,24,27)(H,26,28)/b25-14+
InChIKeyCVPPTXRDEHLWSF-AFUMVMLFSA-N
XLogP3.28
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 ≤ 53.28
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

N-(1-adamantylcarbamothioyl)-2,4-dimethoxybenzamide
CID 17314085
(4-methoxyphenyl)methyl N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]carbamate
CID 2876720
2,4-dimethoxy-N-[(E)-[4-(3-methoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 56760922
N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-bromobenzamide
CID 3108554
N-[[4-(4-ethylanilino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide
CID 3399495
N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-fluorobenzamide
CID 3108550
2,4-dimethoxy-N-[(Z)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide
CID 6109714
N-[(Z)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide
CID 6040738
2,4-dimethoxy-N-[[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]benzamide
CID 4292221
4-acetamido-N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]benzamide
CID 4534624
2,4-dimethoxy-N-[1-(4-methoxyphenyl)ethylideneamino]benzamide
CID 873053
N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 5044458

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide?
The IUPAC name of N-[(E)-[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide (CID 171979000) is N-[(E)-[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide.
What is the SMILES notation for N-[(E)-[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide?
The canonical SMILES for N-[(E)-[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide is COc1ccc(C(=O)N/N=C(\C)CC(=O)NC23CC4CC(CC(C4)C2)C3)c(OC)c1.
What is the InChIKey of N-[(E)-[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide?
The InChIKey is CVPPTXRDEHLWSF-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-14(25-26-22(28)19-5-4-18(29-2)10-20(19)30-3)6-21(27)24-23-11-15-7-16(12-23)9-17(8-15)13-23/h4-5,10,15-17H,6-9,11-13H2,1-3H3,(H,24,27)(H,26,28)/b25-14+.
What are the key properties of N-[(E)-[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide?
N-[(E)-[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide has a molecular weight of 413.52 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide is sourced from PubChem (CID 171979000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).