N-[3-[ethyl(methyl)amino]butyl]-3-pyridin-4-ylazetidine-1-carboxamide;formic acid

C17H28N4O3 — CID 154908496

IUPACN-[3-[ethyl(methyl)amino]butyl]-3-pyridin-4-ylazetidine-1-carboxamide;formic acid
SMILESCCN(C)C(C)CCNC(=O)N1CC(c2ccncc2)C1.O=CO
InChIInChI=1S/C16H26N4O.CH2O2/c1-4-19(3)13(2)5-10-18-16(21)20-11-15(12-20)14-6-8-17-9-7-14;2-1-3/h6-9,13,15H,4-5,10-12H2,1-3H3,(H,18,21);1H,(H,2,3)
InChIKeyNSBFWGMMQMNYQL-UHFFFAOYSA-N
MW336.44 g/mol
LogP1.62
Rot. Bonds6

About N-[3-[ethyl(methyl)amino]butyl]-3-pyridin-4-ylazetidine-1-carboxamide;formic acid

N-[3-[ethyl(methyl)amino]butyl]-3-pyridin-4-ylazetidine-1-carboxamide;formic acid (PubChem CID 154908496) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is N-[3-[ethyl(methyl)amino]butyl]-3-pyridin-4-ylazetidine-1-carboxamide;formic acid.

Molecular Properties

Compound NameN-[3-[ethyl(methyl)amino]butyl]-3-pyridin-4-ylazetidine-1-carboxamide;formic acid
PubChem CID154908496
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC NameN-[3-[ethyl(methyl)amino]butyl]-3-pyridin-4-ylazetidine-1-carboxamide;formic acid
SMILESCCN(C)C(C)CCNC(=O)N1CC(c2ccncc2)C1.O=CO
InChIInChI=1S/C16H26N4O.CH2O2/c1-4-19(3)13(2)5-10-18-16(21)20-11-15(12-20)14-6-8-17-9-7-14;2-1-3/h6-9,13,15H,4-5,10-12H2,1-3H3,(H,18,21);1H,(H,2,3)
InChIKeyNSBFWGMMQMNYQL-UHFFFAOYSA-N
XLogP1.62
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[ethyl(methyl)amino]butyl]-3-pyridin-4-ylazetidine-1-carboxamide;formic acid?
The IUPAC name of N-[3-[ethyl(methyl)amino]butyl]-3-pyridin-4-ylazetidine-1-carboxamide;formic acid (CID 154908496) is N-[3-[ethyl(methyl)amino]butyl]-3-pyridin-4-ylazetidine-1-carboxamide;formic acid.
What is the SMILES notation for N-[3-[ethyl(methyl)amino]butyl]-3-pyridin-4-ylazetidine-1-carboxamide;formic acid?
The canonical SMILES for N-[3-[ethyl(methyl)amino]butyl]-3-pyridin-4-ylazetidine-1-carboxamide;formic acid is CCN(C)C(C)CCNC(=O)N1CC(c2ccncc2)C1.O=CO.
What is the InChIKey of N-[3-[ethyl(methyl)amino]butyl]-3-pyridin-4-ylazetidine-1-carboxamide;formic acid?
The InChIKey is NSBFWGMMQMNYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O.CH2O2/c1-4-19(3)13(2)5-10-18-16(21)20-11-15(12-20)14-6-8-17-9-7-14;2-1-3/h6-9,13,15H,4-5,10-12H2,1-3H3,(H,18,21);1H,(H,2,3).
What are the key properties of N-[3-[ethyl(methyl)amino]butyl]-3-pyridin-4-ylazetidine-1-carboxamide;formic acid?
N-[3-[ethyl(methyl)amino]butyl]-3-pyridin-4-ylazetidine-1-carboxamide;formic acid has a molecular weight of 336.44 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[ethyl(methyl)amino]butyl]-3-pyridin-4-ylazetidine-1-carboxamide;formic acid is sourced from PubChem (CID 154908496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).