3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(3-methylpiperidin-1-yl)benzamide

C15H23N7O — CID 168602241

IUPAC3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(3-methylpiperidin-1-yl)benzamide
SMILESCC1CCCN(c2ccc(C(N)=O)cc2/N=C(\N)N=C(N)N)C1
InChIInChI=1S/C15H23N7O/c1-9-3-2-6-22(8-9)12-5-4-10(13(16)23)7-11(12)20-15(19)21-14(17)18/h4-5,7,9H,2-3,6,8H2,1H3,(H2,16,23)(H6,17,18,19,20,21)
InChIKeyGHULCPAWZVDRMQ-UHFFFAOYSA-N
MW317.40 g/mol
LogP0.24
Rot. Bonds3

About 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(3-methylpiperidin-1-yl)benzamide

3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(3-methylpiperidin-1-yl)benzamide (PubChem CID 168602241) has the molecular formula C15H23N7O and a molecular weight of 317.40 g/mol. Its IUPAC name is 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(3-methylpiperidin-1-yl)benzamide.

Molecular Properties

Compound Name3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(3-methylpiperidin-1-yl)benzamide
PubChem CID168602241
Molecular FormulaC15H23N7O
Molecular Weight317.40 g/mol
Exact Mass317.20
IUPAC Name3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(3-methylpiperidin-1-yl)benzamide
SMILESCC1CCCN(c2ccc(C(N)=O)cc2/N=C(\N)N=C(N)N)C1
InChIInChI=1S/C15H23N7O/c1-9-3-2-6-22(8-9)12-5-4-10(13(16)23)7-11(12)20-15(19)21-14(17)18/h4-5,7,9H,2-3,6,8H2,1H3,(H2,16,23)(H6,17,18,19,20,21)
InChIKeyGHULCPAWZVDRMQ-UHFFFAOYSA-N
XLogP0.24
TPSA149.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(3-methylpiperidin-1-yl)benzamide?
The IUPAC name of 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(3-methylpiperidin-1-yl)benzamide (CID 168602241) is 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(3-methylpiperidin-1-yl)benzamide.
What is the SMILES notation for 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(3-methylpiperidin-1-yl)benzamide?
The canonical SMILES for 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(3-methylpiperidin-1-yl)benzamide is CC1CCCN(c2ccc(C(N)=O)cc2/N=C(\N)N=C(N)N)C1.
What is the InChIKey of 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(3-methylpiperidin-1-yl)benzamide?
The InChIKey is GHULCPAWZVDRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7O/c1-9-3-2-6-22(8-9)12-5-4-10(13(16)23)7-11(12)20-15(19)21-14(17)18/h4-5,7,9H,2-3,6,8H2,1H3,(H2,16,23)(H6,17,18,19,20,21).
What are the key properties of 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(3-methylpiperidin-1-yl)benzamide?
3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(3-methylpiperidin-1-yl)benzamide has a molecular weight of 317.40 g/mol, XLogP of 0.24, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(3-methylpiperidin-1-yl)benzamide is sourced from PubChem (CID 168602241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).