[1-methyl-4-(4-nitro-N-propan-2-ylanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone

C19H24N4O3 — CID 44568382

IUPAC[1-methyl-4-(4-nitro-N-propan-2-ylanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESCC(C)N(c1ccc([N+](=O)[O-])cc1)c1cc(C(=O)N2CCCC2)n(C)c1
InChIInChI=1S/C19H24N4O3/c1-14(2)22(15-6-8-16(9-7-15)23(25)26)17-12-18(20(3)13-17)19(24)21-10-4-5-11-21/h6-9,12-14H,4-5,10-11H2,1-3H3
InChIKeyURANNUDQUCDZRM-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.72
Rot. Bonds5

About [1-methyl-4-(4-nitro-N-propan-2-ylanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone

[1-methyl-4-(4-nitro-N-propan-2-ylanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 44568382) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is [1-methyl-4-(4-nitro-N-propan-2-ylanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-methyl-4-(4-nitro-N-propan-2-ylanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID44568382
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name[1-methyl-4-(4-nitro-N-propan-2-ylanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESCC(C)N(c1ccc([N+](=O)[O-])cc1)c1cc(C(=O)N2CCCC2)n(C)c1
InChIInChI=1S/C19H24N4O3/c1-14(2)22(15-6-8-16(9-7-15)23(25)26)17-12-18(20(3)13-17)19(24)21-10-4-5-11-21/h6-9,12-14H,4-5,10-11H2,1-3H3
InChIKeyURANNUDQUCDZRM-UHFFFAOYSA-N
XLogP3.72
TPSA71.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-(4-nitro-N-propan-2-ylanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-methyl-4-(4-nitro-N-propan-2-ylanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone (CID 44568382) is [1-methyl-4-(4-nitro-N-propan-2-ylanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-methyl-4-(4-nitro-N-propan-2-ylanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-methyl-4-(4-nitro-N-propan-2-ylanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone is CC(C)N(c1ccc([N+](=O)[O-])cc1)c1cc(C(=O)N2CCCC2)n(C)c1.
What is the InChIKey of [1-methyl-4-(4-nitro-N-propan-2-ylanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is URANNUDQUCDZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-14(2)22(15-6-8-16(9-7-15)23(25)26)17-12-18(20(3)13-17)19(24)21-10-4-5-11-21/h6-9,12-14H,4-5,10-11H2,1-3H3.
What are the key properties of [1-methyl-4-(4-nitro-N-propan-2-ylanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
[1-methyl-4-(4-nitro-N-propan-2-ylanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 356.43 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-(4-nitro-N-propan-2-ylanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 44568382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).