N-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide

C20H25BrN2O2 — CID 9038662

IUPACN-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide
SMILESC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C20H25BrN2O2/c1-12(18(24)23-17-4-2-3-16(21)8-17)22-19(25)20-9-13-5-14(10-20)7-15(6-13)11-20/h2-4,8,12-15H,5-7,9-11H2,1H3,(H,22,25)(H,23,24)/t12-,13?,14?,15?,20?/m0/s1
InChIKeyVWYGDEOSBBIIKB-PGBBXINNSA-N
MW405.34 g/mol
LogP4.11
Rot. Bonds4

About N-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide

N-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide (PubChem CID 9038662) has the molecular formula C20H25BrN2O2 and a molecular weight of 405.34 g/mol. Its IUPAC name is N-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide
PubChem CID9038662
Molecular FormulaC20H25BrN2O2
Molecular Weight405.34 g/mol
Exact Mass404.11
IUPAC NameN-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide
SMILESC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C20H25BrN2O2/c1-12(18(24)23-17-4-2-3-16(21)8-17)22-19(25)20-9-13-5-14(10-20)7-15(6-13)11-20/h2-4,8,12-15H,5-7,9-11H2,1H3,(H,22,25)(H,23,24)/t12-,13?,14?,15?,20?/m0/s1
InChIKeyVWYGDEOSBBIIKB-PGBBXINNSA-N
XLogP4.11
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(4-methylanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 5229641
N-[(2R)-1-(4-iodoanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 29404544
N-[(2S)-1-[4-(cyanomethyl)anilino]-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 9260626
N-[3-(propan-2-ylcarbamoyl)phenyl]adamantane-1-carboxamide
CID 35109336
N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 7432877
N-[(2R)-1-hydrazinyl-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 7090487
N-[(2S)-1-[[6-(dimethylamino)-3-pyridinyl]amino]-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 30296450
N-(3-bromophenyl)-2-hydroxypropanamide
CID 82130318
N-[3-(1-acetamidoethyl)phenyl]adamantane-1-carboxamide
CID 16762867
(2S)-2-(1-adamantylamino)-N-(4-bromophenyl)propanamide
CID 9358485
N-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]-2-chlorobenzamide
CID 9038644
N-[1-(3-bromoanilino)-1-oxopropan-2-yl]-4-chlorobenzamide
CID 46744916

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide (CID 9038662) is N-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide is C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1cccc(Br)c1.
What is the InChIKey of N-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide?
The InChIKey is VWYGDEOSBBIIKB-PGBBXINNSA-N. The full InChI is InChI=1S/C20H25BrN2O2/c1-12(18(24)23-17-4-2-3-16(21)8-17)22-19(25)20-9-13-5-14(10-20)7-15(6-13)11-20/h2-4,8,12-15H,5-7,9-11H2,1H3,(H,22,25)(H,23,24)/t12-,13?,14?,15?,20?/m0/s1.
What are the key properties of N-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide?
N-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide has a molecular weight of 405.34 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 9038662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).