(E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-(diaminomethylidene)prop-2-enamide

C15H22N6O — CID 143516499

IUPAC(E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-(diaminomethylidene)prop-2-enamide
SMILESNC(N)=NC(=O)/C=C/c1cnc(N)c(CN2CCCCC2)c1
InChIInChI=1S/C15H22N6O/c16-14-12(10-21-6-2-1-3-7-21)8-11(9-19-14)4-5-13(22)20-15(17)18/h4-5,8-9H,1-3,6-7,10H2,(H2,16,19)(H4,17,18,20,22)/b5-4+
InChIKeyHUVFWUSDUOGXHQ-SNAWJCMRSA-N
MW302.38 g/mol
LogP0.46
Rot. Bonds4

About (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-(diaminomethylidene)prop-2-enamide

(E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-(diaminomethylidene)prop-2-enamide (PubChem CID 143516499) has the molecular formula C15H22N6O and a molecular weight of 302.38 g/mol. Its IUPAC name is (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-(diaminomethylidene)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-(diaminomethylidene)prop-2-enamide
PubChem CID143516499
Molecular FormulaC15H22N6O
Molecular Weight302.38 g/mol
Exact Mass302.19
IUPAC Name(E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-(diaminomethylidene)prop-2-enamide
SMILESNC(N)=NC(=O)/C=C/c1cnc(N)c(CN2CCCCC2)c1
InChIInChI=1S/C15H22N6O/c16-14-12(10-21-6-2-1-3-7-21)8-11(9-19-14)4-5-13(22)20-15(17)18/h4-5,8-9H,1-3,6-7,10H2,(H2,16,19)(H4,17,18,20,22)/b5-4+
InChIKeyHUVFWUSDUOGXHQ-SNAWJCMRSA-N
XLogP0.46
TPSA123.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-(diaminomethylidene)prop-2-enamide?
The IUPAC name of (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-(diaminomethylidene)prop-2-enamide (CID 143516499) is (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-(diaminomethylidene)prop-2-enamide.
What is the SMILES notation for (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-(diaminomethylidene)prop-2-enamide?
The canonical SMILES for (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-(diaminomethylidene)prop-2-enamide is NC(N)=NC(=O)/C=C/c1cnc(N)c(CN2CCCCC2)c1.
What is the InChIKey of (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-(diaminomethylidene)prop-2-enamide?
The InChIKey is HUVFWUSDUOGXHQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H22N6O/c16-14-12(10-21-6-2-1-3-7-21)8-11(9-19-14)4-5-13(22)20-15(17)18/h4-5,8-9H,1-3,6-7,10H2,(H2,16,19)(H4,17,18,20,22)/b5-4+.
What are the key properties of (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-(diaminomethylidene)prop-2-enamide?
(E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-(diaminomethylidene)prop-2-enamide has a molecular weight of 302.38 g/mol, XLogP of 0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-(diaminomethylidene)prop-2-enamide is sourced from PubChem (CID 143516499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).