3-bromo-N-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]benzamide

C16H23BrN4O — CID 110988762

IUPAC3-bromo-N-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]benzamide
SMILESCCN/C(=N\CCCNC(=O)c1cccc(Br)c1)NC1CC1
InChIInChI=1S/C16H23BrN4O/c1-2-18-16(21-14-7-8-14)20-10-4-9-19-15(22)12-5-3-6-13(17)11-12/h3,5-6,11,14H,2,4,7-10H2,1H3,(H,19,22)(H2,18,20,21)
InChIKeyRCORSCLTSUKAOE-UHFFFAOYSA-N
MW367.29 g/mol
LogP2.29
Rot. Bonds7

About 3-bromo-N-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]benzamide

3-bromo-N-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]benzamide (PubChem CID 110988762) has the molecular formula C16H23BrN4O and a molecular weight of 367.29 g/mol. Its IUPAC name is 3-bromo-N-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]benzamide
PubChem CID110988762
Molecular FormulaC16H23BrN4O
Molecular Weight367.29 g/mol
Exact Mass366.11
IUPAC Name3-bromo-N-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]benzamide
SMILESCCN/C(=N\CCCNC(=O)c1cccc(Br)c1)NC1CC1
InChIInChI=1S/C16H23BrN4O/c1-2-18-16(21-14-7-8-14)20-10-4-9-19-15(22)12-5-3-6-13(17)11-12/h3,5-6,11,14H,2,4,7-10H2,1H3,(H,19,22)(H2,18,20,21)
InChIKeyRCORSCLTSUKAOE-UHFFFAOYSA-N
XLogP2.29
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 52.29
H-Bond Donors ≤ 53
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-[3-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]propyl]benzamide
CID 111406385
N-[3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide
CID 111018688
N-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]benzamide;hydroiodide
CID 110988293
N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide
CID 110992709
3-bromo-N-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]benzamide;hydroiodide
CID 111550533
3-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 75424046
3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111257024
N-[3-[[(cyclopentylamino)-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide
CID 110991485
N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide
CID 111143344
N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide
CID 111150111
3-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-N-methylbenzamide
CID 111979205
N-[2-[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]ethyl]pyridine-3-carboxamide
CID 111255717

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]benzamide?
The IUPAC name of 3-bromo-N-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]benzamide (CID 110988762) is 3-bromo-N-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]benzamide.
What is the SMILES notation for 3-bromo-N-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]benzamide?
The canonical SMILES for 3-bromo-N-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]benzamide is CCN/C(=N\CCCNC(=O)c1cccc(Br)c1)NC1CC1.
What is the InChIKey of 3-bromo-N-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]benzamide?
The InChIKey is RCORSCLTSUKAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4O/c1-2-18-16(21-14-7-8-14)20-10-4-9-19-15(22)12-5-3-6-13(17)11-12/h3,5-6,11,14H,2,4,7-10H2,1H3,(H,19,22)(H2,18,20,21).
What are the key properties of 3-bromo-N-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]benzamide?
3-bromo-N-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]benzamide has a molecular weight of 367.29 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]benzamide is sourced from PubChem (CID 110988762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).