N-(cyanomethyl)-2-[3-[2-methyl-1-(propylamino)propyl]pyrrol-1-yl]acetamide

C15H24N4O — CID 79096904

IUPACN-(cyanomethyl)-2-[3-[2-methyl-1-(propylamino)propyl]pyrrol-1-yl]acetamide
SMILESCCCNC(c1ccn(CC(=O)NCC#N)c1)C(C)C
InChIInChI=1S/C15H24N4O/c1-4-7-18-15(12(2)3)13-5-9-19(10-13)11-14(20)17-8-6-16/h5,9-10,12,15,18H,4,7-8,11H2,1-3H3,(H,17,20)
InChIKeyTZVPAXBKLWUIJF-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.82
Rot. Bonds8

About N-(cyanomethyl)-2-[3-[2-methyl-1-(propylamino)propyl]pyrrol-1-yl]acetamide

N-(cyanomethyl)-2-[3-[2-methyl-1-(propylamino)propyl]pyrrol-1-yl]acetamide (PubChem CID 79096904) has the molecular formula C15H24N4O and a molecular weight of 276.38 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[3-[2-methyl-1-(propylamino)propyl]pyrrol-1-yl]acetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[3-[2-methyl-1-(propylamino)propyl]pyrrol-1-yl]acetamide
PubChem CID79096904
Molecular FormulaC15H24N4O
Molecular Weight276.38 g/mol
Exact Mass276.20
IUPAC NameN-(cyanomethyl)-2-[3-[2-methyl-1-(propylamino)propyl]pyrrol-1-yl]acetamide
SMILESCCCNC(c1ccn(CC(=O)NCC#N)c1)C(C)C
InChIInChI=1S/C15H24N4O/c1-4-7-18-15(12(2)3)13-5-9-19(10-13)11-14(20)17-8-6-16/h5,9-10,12,15,18H,4,7-8,11H2,1-3H3,(H,17,20)
InChIKeyTZVPAXBKLWUIJF-UHFFFAOYSA-N
XLogP1.82
TPSA69.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[3-[2-methyl-1-(propylamino)propyl]pyrrol-1-yl]acetamide?
The IUPAC name of N-(cyanomethyl)-2-[3-[2-methyl-1-(propylamino)propyl]pyrrol-1-yl]acetamide (CID 79096904) is N-(cyanomethyl)-2-[3-[2-methyl-1-(propylamino)propyl]pyrrol-1-yl]acetamide.
What is the SMILES notation for N-(cyanomethyl)-2-[3-[2-methyl-1-(propylamino)propyl]pyrrol-1-yl]acetamide?
The canonical SMILES for N-(cyanomethyl)-2-[3-[2-methyl-1-(propylamino)propyl]pyrrol-1-yl]acetamide is CCCNC(c1ccn(CC(=O)NCC#N)c1)C(C)C.
What is the InChIKey of N-(cyanomethyl)-2-[3-[2-methyl-1-(propylamino)propyl]pyrrol-1-yl]acetamide?
The InChIKey is TZVPAXBKLWUIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O/c1-4-7-18-15(12(2)3)13-5-9-19(10-13)11-14(20)17-8-6-16/h5,9-10,12,15,18H,4,7-8,11H2,1-3H3,(H,17,20).
What are the key properties of N-(cyanomethyl)-2-[3-[2-methyl-1-(propylamino)propyl]pyrrol-1-yl]acetamide?
N-(cyanomethyl)-2-[3-[2-methyl-1-(propylamino)propyl]pyrrol-1-yl]acetamide has a molecular weight of 276.38 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[3-[2-methyl-1-(propylamino)propyl]pyrrol-1-yl]acetamide is sourced from PubChem (CID 79096904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).