N-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]-4-bromobenzamide

C18H22BrN5O — CID 111094025

IUPACN-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]-4-bromobenzamide
SMILESN/C(=N\CCCNC(=O)c1ccc(Br)cc1)NCCc1ccccn1
InChIInChI=1S/C18H22BrN5O/c19-15-7-5-14(6-8-15)17(25)22-11-3-12-23-18(20)24-13-9-16-4-1-2-10-21-16/h1-2,4-8,10H,3,9,11-13H2,(H,22,25)(H3,20,23,24)
InChIKeyUPGBLTISAQZFCQ-UHFFFAOYSA-N
MW404.31 g/mol
LogP2.11
Rot. Bonds8

About N-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]-4-bromobenzamide

N-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]-4-bromobenzamide (PubChem CID 111094025) has the molecular formula C18H22BrN5O and a molecular weight of 404.31 g/mol. Its IUPAC name is N-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]-4-bromobenzamide
PubChem CID111094025
Molecular FormulaC18H22BrN5O
Molecular Weight404.31 g/mol
Exact Mass403.10
IUPAC NameN-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]-4-bromobenzamide
SMILESN/C(=N\CCCNC(=O)c1ccc(Br)cc1)NCCc1ccccn1
InChIInChI=1S/C18H22BrN5O/c19-15-7-5-14(6-8-15)17(25)22-11-3-12-23-18(20)24-13-9-16-4-1-2-10-21-16/h1-2,4-8,10H,3,9,11-13H2,(H,22,25)(H3,20,23,24)
InChIKeyUPGBLTISAQZFCQ-UHFFFAOYSA-N
XLogP2.11
TPSA92.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]cyclobutanecarboxamide
CID 111752286
2-hexyl-1-(2-pyridin-2-ylethyl)guanidine
CID 111023818
4-bromo-N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]benzamide
CID 111075523
2-(3-methylsulfanylpropyl)-1-(2-pyridin-2-ylethyl)guanidine
CID 111769363
2-octyl-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111024681
2-(3-phenoxypropyl)-1-(2-pyridin-2-ylethyl)guanidine
CID 111036934
2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111810662
2-(4,4-dimethylpentyl)-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111637947
4-bromo-N-[3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]benzamide
CID 110969744
2-[3-(dipropylamino)propyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111077449
2-(4-morpholin-4-ylbutyl)-1-(2-pyridin-2-ylethyl)guanidine
CID 111059887
1-(2-pyridin-2-ylethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800785

Frequently Asked Questions

What is the IUPAC name of N-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]-4-bromobenzamide?
The IUPAC name of N-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]-4-bromobenzamide (CID 111094025) is N-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]-4-bromobenzamide.
What is the SMILES notation for N-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]-4-bromobenzamide?
The canonical SMILES for N-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]-4-bromobenzamide is N/C(=N\CCCNC(=O)c1ccc(Br)cc1)NCCc1ccccn1.
What is the InChIKey of N-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]-4-bromobenzamide?
The InChIKey is UPGBLTISAQZFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN5O/c19-15-7-5-14(6-8-15)17(25)22-11-3-12-23-18(20)24-13-9-16-4-1-2-10-21-16/h1-2,4-8,10H,3,9,11-13H2,(H,22,25)(H3,20,23,24).
What are the key properties of N-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]-4-bromobenzamide?
N-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]-4-bromobenzamide has a molecular weight of 404.31 g/mol, XLogP of 2.11, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]-4-bromobenzamide is sourced from PubChem (CID 111094025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).