N-[3-[[amino(piperidin-1-yl)methylidene]amino]propyl]-4-bromobenzamide

C16H23BrN4O — CID 111094043

IUPACN-[3-[[amino(piperidin-1-yl)methylidene]amino]propyl]-4-bromobenzamide
SMILESN/C(=N\CCCNC(=O)c1ccc(Br)cc1)N1CCCCC1
InChIInChI=1S/C16H23BrN4O/c17-14-7-5-13(6-8-14)15(22)19-9-4-10-20-16(18)21-11-2-1-3-12-21/h5-8H,1-4,9-12H2,(H2,18,20)(H,19,22)
InChIKeyPZHXDPPIJGYTPY-UHFFFAOYSA-N
MW367.29 g/mol
LogP2.37
Rot. Bonds5

About N-[3-[[amino(piperidin-1-yl)methylidene]amino]propyl]-4-bromobenzamide

N-[3-[[amino(piperidin-1-yl)methylidene]amino]propyl]-4-bromobenzamide (PubChem CID 111094043) has the molecular formula C16H23BrN4O and a molecular weight of 367.29 g/mol. Its IUPAC name is N-[3-[[amino(piperidin-1-yl)methylidene]amino]propyl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[3-[[amino(piperidin-1-yl)methylidene]amino]propyl]-4-bromobenzamide
PubChem CID111094043
Molecular FormulaC16H23BrN4O
Molecular Weight367.29 g/mol
Exact Mass366.11
IUPAC NameN-[3-[[amino(piperidin-1-yl)methylidene]amino]propyl]-4-bromobenzamide
SMILESN/C(=N\CCCNC(=O)c1ccc(Br)cc1)N1CCCCC1
InChIInChI=1S/C16H23BrN4O/c17-14-7-5-13(6-8-14)15(22)19-9-4-10-20-16(18)21-11-2-1-3-12-21/h5-8H,1-4,9-12H2,(H2,18,20)(H,19,22)
InChIKeyPZHXDPPIJGYTPY-UHFFFAOYSA-N
XLogP2.37
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 52.37
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

N-[3-[[amino(thiomorpholin-4-yl)methylidene]amino]propyl]-3-bromobenzamide
CID 111094185
N-[3-[[amino(morpholin-4-yl)methylidene]amino]propyl]-3-bromobenzamide
CID 111094139
N-[2-[[amino(piperidin-1-yl)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide
CID 111055830
N-[3-[[amino(piperidin-1-yl)methylidene]amino]propyl]-2-methylpropanamide
CID 109467785
4-bromo-N-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]benzamide;hydroiodide
CID 110956743
4-bromo-N-[3-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide
CID 111929179
N-[2-[[amino(piperidin-1-yl)methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111055652
4-bromo-N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]benzamide
CID 111075523
N-[3-[[anilino(piperidin-1-yl)methylidene]amino]propyl]benzamide;hydroiodide
CID 111094094
4-bromo-N-[3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide
CID 111415873
N-[3-[[amino(thiomorpholin-4-yl)methylidene]amino]propyl]-3-hydroxybenzamide
CID 111094339
N'-[2-(4-bromophenoxy)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111089024

Frequently Asked Questions

What is the IUPAC name of N-[3-[[amino(piperidin-1-yl)methylidene]amino]propyl]-4-bromobenzamide?
The IUPAC name of N-[3-[[amino(piperidin-1-yl)methylidene]amino]propyl]-4-bromobenzamide (CID 111094043) is N-[3-[[amino(piperidin-1-yl)methylidene]amino]propyl]-4-bromobenzamide.
What is the SMILES notation for N-[3-[[amino(piperidin-1-yl)methylidene]amino]propyl]-4-bromobenzamide?
The canonical SMILES for N-[3-[[amino(piperidin-1-yl)methylidene]amino]propyl]-4-bromobenzamide is N/C(=N\CCCNC(=O)c1ccc(Br)cc1)N1CCCCC1.
What is the InChIKey of N-[3-[[amino(piperidin-1-yl)methylidene]amino]propyl]-4-bromobenzamide?
The InChIKey is PZHXDPPIJGYTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4O/c17-14-7-5-13(6-8-14)15(22)19-9-4-10-20-16(18)21-11-2-1-3-12-21/h5-8H,1-4,9-12H2,(H2,18,20)(H,19,22).
What are the key properties of N-[3-[[amino(piperidin-1-yl)methylidene]amino]propyl]-4-bromobenzamide?
N-[3-[[amino(piperidin-1-yl)methylidene]amino]propyl]-4-bromobenzamide has a molecular weight of 367.29 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[amino(piperidin-1-yl)methylidene]amino]propyl]-4-bromobenzamide is sourced from PubChem (CID 111094043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).