N-[2-(1-adamantylamino)-2-oxoethyl]-3-carbamimidoyl-N-phenylbenzamide

C26H30N4O2 — CID 22716883

IUPACN-[2-(1-adamantylamino)-2-oxoethyl]-3-carbamimidoyl-N-phenylbenzamide
SMILES[H]/N=C(\N)c1cccc(C(=O)N(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc2)c1
InChIInChI=1S/C26H30N4O2/c27-24(28)20-5-4-6-21(12-20)25(32)30(22-7-2-1-3-8-22)16-23(31)29-26-13-17-9-18(14-26)11-19(10-17)15-26/h1-8,12,17-19H,9-11,13-16H2,(H3,27,28)(H,29,31)
InChIKeyQJEPKFGGVQKXJR-UHFFFAOYSA-N
MW430.55 g/mol
LogP3.70
Rot. Bonds6

About N-[2-(1-adamantylamino)-2-oxoethyl]-3-carbamimidoyl-N-phenylbenzamide

N-[2-(1-adamantylamino)-2-oxoethyl]-3-carbamimidoyl-N-phenylbenzamide (PubChem CID 22716883) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is N-[2-(1-adamantylamino)-2-oxoethyl]-3-carbamimidoyl-N-phenylbenzamide.

Molecular Properties

Compound NameN-[2-(1-adamantylamino)-2-oxoethyl]-3-carbamimidoyl-N-phenylbenzamide
PubChem CID22716883
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC NameN-[2-(1-adamantylamino)-2-oxoethyl]-3-carbamimidoyl-N-phenylbenzamide
SMILES[H]/N=C(\N)c1cccc(C(=O)N(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc2)c1
InChIInChI=1S/C26H30N4O2/c27-24(28)20-5-4-6-21(12-20)25(32)30(22-7-2-1-3-8-22)16-23(31)29-26-13-17-9-18(14-26)11-19(10-17)15-26/h1-8,12,17-19H,9-11,13-16H2,(H3,27,28)(H,29,31)
InChIKeyQJEPKFGGVQKXJR-UHFFFAOYSA-N
XLogP3.70
TPSA99.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-carbamimidoyl-N-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-phenylbenzamide
CID 22716905
N-(1-adamantyl)-2-[benzyl(methyl)amino]acetamide
CID 3556406
[2-(1-adamantylamino)-2-oxoethyl] 2-benzamidoacetate
CID 4802592
N-(1-adamantyl)-2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetamide
CID 2876685
N-(1-adamantyl)-4-oxo-4-[2-[4-oxo-4-(N-phenylanilino)butanoyl]hydrazinyl]butanamide
CID 3992740
N-(1-adamantyl)-2-(4-benzoylpiperazin-1-yl)acetamide
CID 9223452
N-[(2R)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]-3-carbamimidoyl-N-phenylbenzamide
CID 54480124
2-[3-(1-adamantylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 11734268
2-(N-[3-(N'-acetylcarbamimidoyl)benzoyl]anilino)acetic acid
CID 67097918
N-(1-adamantyl)-N'-methyl-N'-phenyloxamide
CID 108520987
[2-(1-adamantylamino)-2-oxoethyl] 2-phenylacetate
CID 3502663
3-(1-adamantyl)-1-(4-methoxyphenyl)-1-(2-methyl-3-phenylprop-2-enyl)urea
CID 4647974

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantylamino)-2-oxoethyl]-3-carbamimidoyl-N-phenylbenzamide?
The IUPAC name of N-[2-(1-adamantylamino)-2-oxoethyl]-3-carbamimidoyl-N-phenylbenzamide (CID 22716883) is N-[2-(1-adamantylamino)-2-oxoethyl]-3-carbamimidoyl-N-phenylbenzamide.
What is the SMILES notation for N-[2-(1-adamantylamino)-2-oxoethyl]-3-carbamimidoyl-N-phenylbenzamide?
The canonical SMILES for N-[2-(1-adamantylamino)-2-oxoethyl]-3-carbamimidoyl-N-phenylbenzamide is [H]/N=C(\N)c1cccc(C(=O)N(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc2)c1.
What is the InChIKey of N-[2-(1-adamantylamino)-2-oxoethyl]-3-carbamimidoyl-N-phenylbenzamide?
The InChIKey is QJEPKFGGVQKXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2/c27-24(28)20-5-4-6-21(12-20)25(32)30(22-7-2-1-3-8-22)16-23(31)29-26-13-17-9-18(14-26)11-19(10-17)15-26/h1-8,12,17-19H,9-11,13-16H2,(H3,27,28)(H,29,31).
What are the key properties of N-[2-(1-adamantylamino)-2-oxoethyl]-3-carbamimidoyl-N-phenylbenzamide?
N-[2-(1-adamantylamino)-2-oxoethyl]-3-carbamimidoyl-N-phenylbenzamide has a molecular weight of 430.55 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantylamino)-2-oxoethyl]-3-carbamimidoyl-N-phenylbenzamide is sourced from PubChem (CID 22716883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).