N-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methyl]butanamide

C12H17N3O3 — CID 90949066

IUPACN-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methyl]butanamide
SMILESC=C1C=CC(=O)N1CC(=O)NCNC(=O)CCC
InChIInChI=1S/C12H17N3O3/c1-3-4-10(16)13-8-14-11(17)7-15-9(2)5-6-12(15)18/h5-6H,2-4,7-8H2,1H3,(H,13,16)(H,14,17)
InChIKeyMEVOTPDSSIIUJH-UHFFFAOYSA-N
MW251.29 g/mol
LogP-0.11
Rot. Bonds6

About N-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methyl]butanamide

N-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methyl]butanamide (PubChem CID 90949066) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is N-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methyl]butanamide.

Molecular Properties

Compound NameN-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methyl]butanamide
PubChem CID90949066
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC NameN-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methyl]butanamide
SMILESC=C1C=CC(=O)N1CC(=O)NCNC(=O)CCC
InChIInChI=1S/C12H17N3O3/c1-3-4-10(16)13-8-14-11(17)7-15-9(2)5-6-12(15)18/h5-6H,2-4,7-8H2,1H3,(H,13,16)(H,14,17)
InChIKeyMEVOTPDSSIIUJH-UHFFFAOYSA-N
XLogP-0.11
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-3-[3-(2-methylidene-5-oxopyrrol-1-yl)propyl]urea
CID 57681702
N-butyl-2-(2-methyl-6-oxo-1-pyridinyl)acetamide
CID 84309954
2-(2-methylidene-5-oxopyrrol-1-yl)-N-[1-(propanoylamino)ethyl]propanamide
CID 88073512
N-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]butanamide
CID 88926502
N-(1-formamidoethyl)-2-(2-methylidene-5-oxopyrrol-1-yl)propanamide
CID 89101657
N-(2,2-dimethylpropyl)-2-(2-methylidene-5-oxopyrrol-1-yl)acetamide
CID 89982065
N-methyl-2-(2-methylidene-5-oxopyrrol-1-yl)acetamide
CID 91000242
N-(acetamidomethyl)-2-(2-methylidene-5-oxopyrrol-1-yl)acetamide
CID 91000367
1-[[[2-(2-Methylidene-5-oxopyrrol-1-yl)acetyl]amino]methylamino]prop-1-en-1-olate
CID 91092011
3-acetamido-N-methyl-N'-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methyl]pentanediamide
CID 91605430
5,5-dimethyl-3-(6-oxo-1H-pyridin-3-yl)imidazolidine-2,4-dione
CID 123480725
N-(2-oxo-1H-pyridin-3-yl)pyrrolidine-1-carboxamide
CID 127578109

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methyl]butanamide?
The IUPAC name of N-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methyl]butanamide (CID 90949066) is N-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methyl]butanamide.
What is the SMILES notation for N-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methyl]butanamide?
The canonical SMILES for N-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methyl]butanamide is C=C1C=CC(=O)N1CC(=O)NCNC(=O)CCC.
What is the InChIKey of N-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methyl]butanamide?
The InChIKey is MEVOTPDSSIIUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-3-4-10(16)13-8-14-11(17)7-15-9(2)5-6-12(15)18/h5-6H,2-4,7-8H2,1H3,(H,13,16)(H,14,17).
What are the key properties of N-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methyl]butanamide?
N-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methyl]butanamide has a molecular weight of 251.29 g/mol, XLogP of -0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methyl]butanamide is sourced from PubChem (CID 90949066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).