1-[(3-bromophenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;oxalic acid

C18H25BrN2O5 — CID 163328458

IUPAC1-[(3-bromophenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;oxalic acid
SMILESCC(C)NC(=O)C1CCN(Cc2cccc(Br)c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H23BrN2O.C2H2O4/c1-12(2)18-16(20)14-6-8-19(9-7-14)11-13-4-3-5-15(17)10-13;3-1(4)2(5)6/h3-5,10,12,14H,6-9,11H2,1-2H3,(H,18,20);(H,3,4)(H,5,6)
InChIKeyIUQXYVDLENEYCM-UHFFFAOYSA-N
MW429.31 g/mol
LogP2.34
Rot. Bonds4

About 1-[(3-bromophenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;oxalic acid

1-[(3-bromophenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;oxalic acid (PubChem CID 163328458) has the molecular formula C18H25BrN2O5 and a molecular weight of 429.31 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;oxalic acid.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;oxalic acid
PubChem CID163328458
Molecular FormulaC18H25BrN2O5
Molecular Weight429.31 g/mol
Exact Mass428.09
IUPAC Name1-[(3-bromophenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;oxalic acid
SMILESCC(C)NC(=O)C1CCN(Cc2cccc(Br)c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H23BrN2O.C2H2O4/c1-12(2)18-16(20)14-6-8-19(9-7-14)11-13-4-3-5-15(17)10-13;3-1(4)2(5)6/h3-5,10,12,14H,6-9,11H2,1-2H3,(H,18,20);(H,3,4)(H,5,6)
InChIKeyIUQXYVDLENEYCM-UHFFFAOYSA-N
XLogP2.34
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-4-carbonyl]amino]-4-methylpentanoate
CID 4661436
1-[(4-ethoxyphenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;oxalic acid
CID 163328544
3-[1-[(3-bromophenyl)methyl]piperidin-3-yl]butanoic acid
CID 81046962
(3R)-1-benzyl-N-propan-2-ylpiperidine-3-carboxamide
CID 93490052
1-[(3-chlorophenyl)methyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide
CID 1343521
1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 3650832
N-(4-bromo-3-chlorophenyl)-1-[(3-bromophenyl)methyl]piperidine-4-carboxamide
CID 43924887
[1-[(3-bromophenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 1096603
3-[(1-benzylpiperidine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid
CID 119219104
1-[(3-bromophenyl)methyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 43917480
ethyl 4-[[1-[(3-bromophenyl)methyl]piperidine-4-carbonyl]amino]benzoate
CID 43919856
1-(naphthalen-1-ylmethyl)-N-propan-2-ylpiperidine-4-carboxamide
CID 60609439

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;oxalic acid?
The IUPAC name of 1-[(3-bromophenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;oxalic acid (CID 163328458) is 1-[(3-bromophenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;oxalic acid.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;oxalic acid?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;oxalic acid is CC(C)NC(=O)C1CCN(Cc2cccc(Br)c2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;oxalic acid?
The InChIKey is IUQXYVDLENEYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O.C2H2O4/c1-12(2)18-16(20)14-6-8-19(9-7-14)11-13-4-3-5-15(17)10-13;3-1(4)2(5)6/h3-5,10,12,14H,6-9,11H2,1-2H3,(H,18,20);(H,3,4)(H,5,6).
What are the key properties of 1-[(3-bromophenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;oxalic acid?
1-[(3-bromophenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;oxalic acid has a molecular weight of 429.31 g/mol, XLogP of 2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;oxalic acid is sourced from PubChem (CID 163328458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).