N-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-3-bromobenzamide

C16H23BrN4O — CID 111095102

IUPACN-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-3-bromobenzamide
SMILESCC1CCCN(/C(N)=N/CCNC(=O)c2cccc(Br)c2)C1
InChIInChI=1S/C16H23BrN4O/c1-12-4-3-9-21(11-12)16(18)20-8-7-19-15(22)13-5-2-6-14(17)10-13/h2,5-6,10,12H,3-4,7-9,11H2,1H3,(H2,18,20)(H,19,22)
InChIKeyHVRAEDHFZXMFAU-UHFFFAOYSA-N
MW367.29 g/mol
LogP2.23
Rot. Bonds4

About N-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-3-bromobenzamide

N-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-3-bromobenzamide (PubChem CID 111095102) has the molecular formula C16H23BrN4O and a molecular weight of 367.29 g/mol. Its IUPAC name is N-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-3-bromobenzamide.

Molecular Properties

Compound NameN-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-3-bromobenzamide
PubChem CID111095102
Molecular FormulaC16H23BrN4O
Molecular Weight367.29 g/mol
Exact Mass366.11
IUPAC NameN-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-3-bromobenzamide
SMILESCC1CCCN(/C(N)=N/CCNC(=O)c2cccc(Br)c2)C1
InChIInChI=1S/C16H23BrN4O/c1-12-4-3-9-21(11-12)16(18)20-8-7-19-15(22)13-5-2-6-14(17)10-13/h2,5-6,10,12H,3-4,7-9,11H2,1H3,(H2,18,20)(H,19,22)
InChIKeyHVRAEDHFZXMFAU-UHFFFAOYSA-N
XLogP2.23
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[2-(3-methylpiperidin-1-yl)ethyl]benzamide
CID 47035917
N-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-2-chlorobenzamide;hydroiodide
CID 111043317
3-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-N-methylbenzamide
CID 111817572
N-[3-[[amino(morpholin-4-yl)methylidene]amino]propyl]-3-bromobenzamide
CID 111094139
N-[2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-3-bromobenzamide;hydroiodide
CID 111095125
N-[3-[[amino(thiomorpholin-4-yl)methylidene]amino]propyl]-3-bromobenzamide
CID 111094185
3-bromo-N-[2-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]ethyl]benzamide;hydroiodide
CID 111551205
N-[3-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]propyl]-3-hydroxybenzamide
CID 111144304
N-[2-[[amino-(tert-butylamino)methylidene]amino]ethyl]-3-bromobenzamide
CID 111095074
3-methyl-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]benzamide
CID 17018957
N-ethyl-3-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]benzamide
CID 111143934
3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111074237

Frequently Asked Questions

What is the IUPAC name of N-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-3-bromobenzamide?
The IUPAC name of N-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-3-bromobenzamide (CID 111095102) is N-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-3-bromobenzamide.
What is the SMILES notation for N-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-3-bromobenzamide?
The canonical SMILES for N-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-3-bromobenzamide is CC1CCCN(/C(N)=N/CCNC(=O)c2cccc(Br)c2)C1.
What is the InChIKey of N-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-3-bromobenzamide?
The InChIKey is HVRAEDHFZXMFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4O/c1-12-4-3-9-21(11-12)16(18)20-8-7-19-15(22)13-5-2-6-14(17)10-13/h2,5-6,10,12H,3-4,7-9,11H2,1H3,(H2,18,20)(H,19,22).
What are the key properties of N-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-3-bromobenzamide?
N-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-3-bromobenzamide has a molecular weight of 367.29 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-3-bromobenzamide is sourced from PubChem (CID 111095102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).