ethyl 3-[7-(diaminomethylideneamino)heptylcarbamoylamino]-3-pyridin-3-ylpropanoate

C19H32N6O3 — CID 54224160

IUPACethyl 3-[7-(diaminomethylideneamino)heptylcarbamoylamino]-3-pyridin-3-ylpropanoate
SMILESCCOC(=O)CC(NC(=O)NCCCCCCCN=C(N)N)c1cccnc1
InChIInChI=1S/C19H32N6O3/c1-2-28-17(26)13-16(15-9-8-10-22-14-15)25-19(27)24-12-7-5-3-4-6-11-23-18(20)21/h8-10,14,16H,2-7,11-13H2,1H3,(H4,20,21,23)(H2,24,25,27)
InChIKeyQERQKZNNPDXDGR-UHFFFAOYSA-N
MW392.50 g/mol
LogP1.60
Rot. Bonds13

About ethyl 3-[7-(diaminomethylideneamino)heptylcarbamoylamino]-3-pyridin-3-ylpropanoate

ethyl 3-[7-(diaminomethylideneamino)heptylcarbamoylamino]-3-pyridin-3-ylpropanoate (PubChem CID 54224160) has the molecular formula C19H32N6O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is ethyl 3-[7-(diaminomethylideneamino)heptylcarbamoylamino]-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Nameethyl 3-[7-(diaminomethylideneamino)heptylcarbamoylamino]-3-pyridin-3-ylpropanoate
PubChem CID54224160
Molecular FormulaC19H32N6O3
Molecular Weight392.50 g/mol
Exact Mass392.25
IUPAC Nameethyl 3-[7-(diaminomethylideneamino)heptylcarbamoylamino]-3-pyridin-3-ylpropanoate
SMILESCCOC(=O)CC(NC(=O)NCCCCCCCN=C(N)N)c1cccnc1
InChIInChI=1S/C19H32N6O3/c1-2-28-17(26)13-16(15-9-8-10-22-14-15)25-19(27)24-12-7-5-3-4-6-11-23-18(20)21/h8-10,14,16H,2-7,11-13H2,1H3,(H4,20,21,23)(H2,24,25,27)
InChIKeyQERQKZNNPDXDGR-UHFFFAOYSA-N
XLogP1.60
TPSA144.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[7-(diaminomethylideneamino)heptylcarbamoylamino]-3-pyridin-3-ylpropanoate?
The IUPAC name of ethyl 3-[7-(diaminomethylideneamino)heptylcarbamoylamino]-3-pyridin-3-ylpropanoate (CID 54224160) is ethyl 3-[7-(diaminomethylideneamino)heptylcarbamoylamino]-3-pyridin-3-ylpropanoate.
What is the SMILES notation for ethyl 3-[7-(diaminomethylideneamino)heptylcarbamoylamino]-3-pyridin-3-ylpropanoate?
The canonical SMILES for ethyl 3-[7-(diaminomethylideneamino)heptylcarbamoylamino]-3-pyridin-3-ylpropanoate is CCOC(=O)CC(NC(=O)NCCCCCCCN=C(N)N)c1cccnc1.
What is the InChIKey of ethyl 3-[7-(diaminomethylideneamino)heptylcarbamoylamino]-3-pyridin-3-ylpropanoate?
The InChIKey is QERQKZNNPDXDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O3/c1-2-28-17(26)13-16(15-9-8-10-22-14-15)25-19(27)24-12-7-5-3-4-6-11-23-18(20)21/h8-10,14,16H,2-7,11-13H2,1H3,(H4,20,21,23)(H2,24,25,27).
What are the key properties of ethyl 3-[7-(diaminomethylideneamino)heptylcarbamoylamino]-3-pyridin-3-ylpropanoate?
ethyl 3-[7-(diaminomethylideneamino)heptylcarbamoylamino]-3-pyridin-3-ylpropanoate has a molecular weight of 392.50 g/mol, XLogP of 1.60, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[7-(diaminomethylideneamino)heptylcarbamoylamino]-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 54224160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).