1-(3-bromoadamantane-1-carbonyl)-N-methylpiperidine-4-carboxamide

C18H27BrN2O2 — CID 134041991

IUPAC1-(3-bromoadamantane-1-carbonyl)-N-methylpiperidine-4-carboxamide
SMILESCNC(=O)C1CCN(C(=O)C23CC4CC(CC(Br)(C4)C2)C3)CC1
InChIInChI=1S/C18H27BrN2O2/c1-20-15(22)14-2-4-21(5-3-14)16(23)17-7-12-6-13(8-17)10-18(19,9-12)11-17/h12-14H,2-11H2,1H3,(H,20,22)
InChIKeyKMOMHNGSTHIEBC-UHFFFAOYSA-N
MW383.33 g/mol
LogP2.70
Rot. Bonds2

About 1-(3-bromoadamantane-1-carbonyl)-N-methylpiperidine-4-carboxamide

1-(3-bromoadamantane-1-carbonyl)-N-methylpiperidine-4-carboxamide (PubChem CID 134041991) has the molecular formula C18H27BrN2O2 and a molecular weight of 383.33 g/mol. Its IUPAC name is 1-(3-bromoadamantane-1-carbonyl)-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3-bromoadamantane-1-carbonyl)-N-methylpiperidine-4-carboxamide
PubChem CID134041991
Molecular FormulaC18H27BrN2O2
Molecular Weight383.33 g/mol
Exact Mass382.13
IUPAC Name1-(3-bromoadamantane-1-carbonyl)-N-methylpiperidine-4-carboxamide
SMILESCNC(=O)C1CCN(C(=O)C23CC4CC(CC(Br)(C4)C2)C3)CC1
InChIInChI=1S/C18H27BrN2O2/c1-20-15(22)14-2-4-21(5-3-14)16(23)17-7-12-6-13(8-17)10-18(19,9-12)11-17/h12-14H,2-11H2,1H3,(H,20,22)
InChIKeyKMOMHNGSTHIEBC-UHFFFAOYSA-N
XLogP2.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromoadamantane-1-carbonyl)-N-methylpiperidine-4-carboxamide?
The IUPAC name of 1-(3-bromoadamantane-1-carbonyl)-N-methylpiperidine-4-carboxamide (CID 134041991) is 1-(3-bromoadamantane-1-carbonyl)-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(3-bromoadamantane-1-carbonyl)-N-methylpiperidine-4-carboxamide?
The canonical SMILES for 1-(3-bromoadamantane-1-carbonyl)-N-methylpiperidine-4-carboxamide is CNC(=O)C1CCN(C(=O)C23CC4CC(CC(Br)(C4)C2)C3)CC1.
What is the InChIKey of 1-(3-bromoadamantane-1-carbonyl)-N-methylpiperidine-4-carboxamide?
The InChIKey is KMOMHNGSTHIEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2O2/c1-20-15(22)14-2-4-21(5-3-14)16(23)17-7-12-6-13(8-17)10-18(19,9-12)11-17/h12-14H,2-11H2,1H3,(H,20,22).
What are the key properties of 1-(3-bromoadamantane-1-carbonyl)-N-methylpiperidine-4-carboxamide?
1-(3-bromoadamantane-1-carbonyl)-N-methylpiperidine-4-carboxamide has a molecular weight of 383.33 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromoadamantane-1-carbonyl)-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 134041991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).