4-[[(2R)-2-(1-adamantylamino)propanoyl]amino]benzamide

C20H27N3O2 — CID 9358575

IUPAC4-[[(2R)-2-(1-adamantylamino)propanoyl]amino]benzamide
SMILESC[C@@H](NC12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C20H27N3O2/c1-12(19(25)22-17-4-2-16(3-5-17)18(21)24)23-20-9-13-6-14(10-20)8-15(7-13)11-20/h2-5,12-15,23H,6-11H2,1H3,(H2,21,24)(H,22,25)/t12-,13?,14?,15?,20?/m1/s1
InChIKeyMFQIJWXKNBLPBR-JSFDKUKPSA-N
MW341.45 g/mol
LogP2.67
Rot. Bonds5

About 4-[[(2R)-2-(1-adamantylamino)propanoyl]amino]benzamide

4-[[(2R)-2-(1-adamantylamino)propanoyl]amino]benzamide (PubChem CID 9358575) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 4-[[(2R)-2-(1-adamantylamino)propanoyl]amino]benzamide.

Molecular Properties

Compound Name4-[[(2R)-2-(1-adamantylamino)propanoyl]amino]benzamide
PubChem CID9358575
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name4-[[(2R)-2-(1-adamantylamino)propanoyl]amino]benzamide
SMILESC[C@@H](NC12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C20H27N3O2/c1-12(19(25)22-17-4-2-16(3-5-17)18(21)24)23-20-9-13-6-14(10-20)8-15(7-13)11-20/h2-5,12-15,23H,6-11H2,1H3,(H2,21,24)(H,22,25)/t12-,13?,14?,15?,20?/m1/s1
InChIKeyMFQIJWXKNBLPBR-JSFDKUKPSA-N
XLogP2.67
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(1-adamantylamino)-N-(4-bromophenyl)propanamide
CID 9358485
2-(1-adamantylamino)-N-(4-propan-2-ylphenyl)propanamide
CID 84990626
N-[1-(4-carbamoylanilino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 46522993
4-(1-adamantylcarbamoylamino)benzamide
CID 108896054
(2R)-2-(1-adamantylamino)-N-(3-cyanophenyl)propanamide
CID 9358498
4-[2-(carbamoylamino)propanoylamino]benzamide
CID 24640882
(2S)-N-(4-acetylphenyl)-2-(1-adamantylmethylamino)propanamide
CID 8512129
(2R)-2-(1-adamantylamino)propanamide
CID 9358538
4-(1-adamantylmethylcarbamoylamino)benzamide
CID 108870439
N-[1-(4-methylanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 5229641
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7514363
(2R)-2-(1-adamantylamino)-N-(2-methoxyphenyl)propanamide
CID 9358506

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-(1-adamantylamino)propanoyl]amino]benzamide?
The IUPAC name of 4-[[(2R)-2-(1-adamantylamino)propanoyl]amino]benzamide (CID 9358575) is 4-[[(2R)-2-(1-adamantylamino)propanoyl]amino]benzamide.
What is the SMILES notation for 4-[[(2R)-2-(1-adamantylamino)propanoyl]amino]benzamide?
The canonical SMILES for 4-[[(2R)-2-(1-adamantylamino)propanoyl]amino]benzamide is C[C@@H](NC12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[[(2R)-2-(1-adamantylamino)propanoyl]amino]benzamide?
The InChIKey is MFQIJWXKNBLPBR-JSFDKUKPSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-12(19(25)22-17-4-2-16(3-5-17)18(21)24)23-20-9-13-6-14(10-20)8-15(7-13)11-20/h2-5,12-15,23H,6-11H2,1H3,(H2,21,24)(H,22,25)/t12-,13?,14?,15?,20?/m1/s1.
What are the key properties of 4-[[(2R)-2-(1-adamantylamino)propanoyl]amino]benzamide?
4-[[(2R)-2-(1-adamantylamino)propanoyl]amino]benzamide has a molecular weight of 341.45 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-(1-adamantylamino)propanoyl]amino]benzamide is sourced from PubChem (CID 9358575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).