3-[[amino-(3-aminopiperidin-1-yl)methylidene]amino]-2-imino-3-[4-(morpholine-4-carbonyl)phenyl]iminopropanamide

C20H28N8O3 — CID 123612887

IUPAC3-[[amino-(3-aminopiperidin-1-yl)methylidene]amino]-2-imino-3-[4-(morpholine-4-carbonyl)phenyl]iminopropanamide
SMILES[H]/N=C(C(N)=O)/C(=N\c1ccc(C(=O)N2CCOCC2)cc1)/N=C(\N)N1CCCC(N)C1
InChIInChI=1S/C20H28N8O3/c21-14-2-1-7-28(12-14)20(24)26-18(16(22)17(23)29)25-15-5-3-13(4-6-15)19(30)27-8-10-31-11-9-27/h3-6,14,22H,1-2,7-12,21H2,(H2,23,29)(H2,24,25,26)/b22-16+
InChIKeyNFYLIBGKMOPQQF-CJLVFECKSA-N
MW428.50 g/mol
LogP-0.57
Rot. Bonds4

About 3-[[amino-(3-aminopiperidin-1-yl)methylidene]amino]-2-imino-3-[4-(morpholine-4-carbonyl)phenyl]iminopropanamide

3-[[amino-(3-aminopiperidin-1-yl)methylidene]amino]-2-imino-3-[4-(morpholine-4-carbonyl)phenyl]iminopropanamide (PubChem CID 123612887) has the molecular formula C20H28N8O3 and a molecular weight of 428.50 g/mol. Its IUPAC name is 3-[[amino-(3-aminopiperidin-1-yl)methylidene]amino]-2-imino-3-[4-(morpholine-4-carbonyl)phenyl]iminopropanamide.

Molecular Properties

Compound Name3-[[amino-(3-aminopiperidin-1-yl)methylidene]amino]-2-imino-3-[4-(morpholine-4-carbonyl)phenyl]iminopropanamide
PubChem CID123612887
Molecular FormulaC20H28N8O3
Molecular Weight428.50 g/mol
Exact Mass428.23
IUPAC Name3-[[amino-(3-aminopiperidin-1-yl)methylidene]amino]-2-imino-3-[4-(morpholine-4-carbonyl)phenyl]iminopropanamide
SMILES[H]/N=C(C(N)=O)/C(=N\c1ccc(C(=O)N2CCOCC2)cc1)/N=C(\N)N1CCCC(N)C1
InChIInChI=1S/C20H28N8O3/c21-14-2-1-7-28(12-14)20(24)26-18(16(22)17(23)29)25-15-5-3-13(4-6-15)19(30)27-8-10-31-11-9-27/h3-6,14,22H,1-2,7-12,21H2,(H2,23,29)(H2,24,25,26)/b22-16+
InChIKeyNFYLIBGKMOPQQF-CJLVFECKSA-N
XLogP-0.57
TPSA176.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(3-aminopiperidin-1-yl)methylidene]amino]-2-imino-3-[4-(morpholine-4-carbonyl)phenyl]iminopropanamide?
The IUPAC name of 3-[[amino-(3-aminopiperidin-1-yl)methylidene]amino]-2-imino-3-[4-(morpholine-4-carbonyl)phenyl]iminopropanamide (CID 123612887) is 3-[[amino-(3-aminopiperidin-1-yl)methylidene]amino]-2-imino-3-[4-(morpholine-4-carbonyl)phenyl]iminopropanamide.
What is the SMILES notation for 3-[[amino-(3-aminopiperidin-1-yl)methylidene]amino]-2-imino-3-[4-(morpholine-4-carbonyl)phenyl]iminopropanamide?
The canonical SMILES for 3-[[amino-(3-aminopiperidin-1-yl)methylidene]amino]-2-imino-3-[4-(morpholine-4-carbonyl)phenyl]iminopropanamide is [H]/N=C(C(N)=O)/C(=N\c1ccc(C(=O)N2CCOCC2)cc1)/N=C(\N)N1CCCC(N)C1.
What is the InChIKey of 3-[[amino-(3-aminopiperidin-1-yl)methylidene]amino]-2-imino-3-[4-(morpholine-4-carbonyl)phenyl]iminopropanamide?
The InChIKey is NFYLIBGKMOPQQF-CJLVFECKSA-N. The full InChI is InChI=1S/C20H28N8O3/c21-14-2-1-7-28(12-14)20(24)26-18(16(22)17(23)29)25-15-5-3-13(4-6-15)19(30)27-8-10-31-11-9-27/h3-6,14,22H,1-2,7-12,21H2,(H2,23,29)(H2,24,25,26)/b22-16+.
What are the key properties of 3-[[amino-(3-aminopiperidin-1-yl)methylidene]amino]-2-imino-3-[4-(morpholine-4-carbonyl)phenyl]iminopropanamide?
3-[[amino-(3-aminopiperidin-1-yl)methylidene]amino]-2-imino-3-[4-(morpholine-4-carbonyl)phenyl]iminopropanamide has a molecular weight of 428.50 g/mol, XLogP of -0.57, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-(3-aminopiperidin-1-yl)methylidene]amino]-2-imino-3-[4-(morpholine-4-carbonyl)phenyl]iminopropanamide is sourced from PubChem (CID 123612887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).