N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide

C21H27N3O3 — CID 3108558

IUPACN-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide
SMILESCC(CC(=O)NC12CC3CC(CC(C3)C1)C2)=NNC(=O)c1ccccc1O
InChIInChI=1S/C21H27N3O3/c1-13(23-24-20(27)17-4-2-3-5-18(17)25)6-19(26)22-21-10-14-7-15(11-21)9-16(8-14)12-21/h2-5,14-16,25H,6-12H2,1H3,(H,22,26)(H,24,27)
InChIKeyNWHNFJGCMWGTPH-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.97
Rot. Bonds5

About N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide

N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide (PubChem CID 3108558) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide
PubChem CID3108558
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC NameN-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide
SMILESCC(CC(=O)NC12CC3CC(CC(C3)C1)C2)=NNC(=O)c1ccccc1O
InChIInChI=1S/C21H27N3O3/c1-13(23-24-20(27)17-4-2-3-5-18(17)25)6-19(26)22-21-10-14-7-15(11-21)9-16(8-14)12-21/h2-5,14-16,25H,6-12H2,1H3,(H,22,26)(H,24,27)
InChIKeyNWHNFJGCMWGTPH-UHFFFAOYSA-N
XLogP2.97
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.97
H-Bond Donors ≤ 53
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

N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-bromobenzamide
CID 3108554
N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-fluorobenzamide
CID 3108550
4-acetamido-N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]benzamide
CID 4534624
N-[(E)-[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide
CID 171979000
N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 5044458
N-[(4-anilino-4-oxobutan-2-ylidene)amino]-2-hydroxybenzamide
CID 4287242
(4-methoxyphenyl)methyl N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]carbamate
CID 2876720
2-hydroxy-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzamide
CID 135472588
2-hydroxy-N-[(Z)-[4-(3-iodoanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 5371078
2-hydroxy-N-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)butan-2-ylidene]amino]benzamide
CID 3105634
2-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide
CID 3105443
N-(1-adamantyl)-2-(2-hydroxyphenoxy)acetamide
CID 78773695

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide?
The IUPAC name of N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide (CID 3108558) is N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide.
What is the SMILES notation for N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide?
The canonical SMILES for N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide is CC(CC(=O)NC12CC3CC(CC(C3)C1)C2)=NNC(=O)c1ccccc1O.
What is the InChIKey of N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide?
The InChIKey is NWHNFJGCMWGTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-13(23-24-20(27)17-4-2-3-5-18(17)25)6-19(26)22-21-10-14-7-15(11-21)9-16(8-14)12-21/h2-5,14-16,25H,6-12H2,1H3,(H,22,26)(H,24,27).
What are the key properties of N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide?
N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide has a molecular weight of 369.47 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide is sourced from PubChem (CID 3108558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).