N-[3-(N-butylanilino)propyl]-2,4-dimethyl-6-oxopyran-3-carboxamide

C21H28N2O3 — CID 3235619

IUPACN-[3-(N-butylanilino)propyl]-2,4-dimethyl-6-oxopyran-3-carboxamide
SMILESCCCCN(CCCNC(=O)c1c(C)cc(=O)oc1C)c1ccccc1
InChIInChI=1S/C21H28N2O3/c1-4-5-13-23(18-10-7-6-8-11-18)14-9-12-22-21(25)20-16(2)15-19(24)26-17(20)3/h6-8,10-11,15H,4-5,9,12-14H2,1-3H3,(H,22,25)
InChIKeyFKDCMBALBKERAZ-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.68
Rot. Bonds9

About N-[3-(N-butylanilino)propyl]-2,4-dimethyl-6-oxopyran-3-carboxamide

N-[3-(N-butylanilino)propyl]-2,4-dimethyl-6-oxopyran-3-carboxamide (PubChem CID 3235619) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is N-[3-(N-butylanilino)propyl]-2,4-dimethyl-6-oxopyran-3-carboxamide.

Molecular Properties

Compound NameN-[3-(N-butylanilino)propyl]-2,4-dimethyl-6-oxopyran-3-carboxamide
PubChem CID3235619
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC NameN-[3-(N-butylanilino)propyl]-2,4-dimethyl-6-oxopyran-3-carboxamide
SMILESCCCCN(CCCNC(=O)c1c(C)cc(=O)oc1C)c1ccccc1
InChIInChI=1S/C21H28N2O3/c1-4-5-13-23(18-10-7-6-8-11-18)14-9-12-22-21(25)20-16(2)15-19(24)26-17(20)3/h6-8,10-11,15H,4-5,9,12-14H2,1-3H3,(H,22,25)
InChIKeyFKDCMBALBKERAZ-UHFFFAOYSA-N
XLogP3.68
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_coum(1)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(N-butylanilino)propyl]-2,4-dimethyl-6-oxopyran-3-carboxamide?
The IUPAC name of N-[3-(N-butylanilino)propyl]-2,4-dimethyl-6-oxopyran-3-carboxamide (CID 3235619) is N-[3-(N-butylanilino)propyl]-2,4-dimethyl-6-oxopyran-3-carboxamide.
What is the SMILES notation for N-[3-(N-butylanilino)propyl]-2,4-dimethyl-6-oxopyran-3-carboxamide?
The canonical SMILES for N-[3-(N-butylanilino)propyl]-2,4-dimethyl-6-oxopyran-3-carboxamide is CCCCN(CCCNC(=O)c1c(C)cc(=O)oc1C)c1ccccc1.
What is the InChIKey of N-[3-(N-butylanilino)propyl]-2,4-dimethyl-6-oxopyran-3-carboxamide?
The InChIKey is FKDCMBALBKERAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-4-5-13-23(18-10-7-6-8-11-18)14-9-12-22-21(25)20-16(2)15-19(24)26-17(20)3/h6-8,10-11,15H,4-5,9,12-14H2,1-3H3,(H,22,25).
What are the key properties of N-[3-(N-butylanilino)propyl]-2,4-dimethyl-6-oxopyran-3-carboxamide?
N-[3-(N-butylanilino)propyl]-2,4-dimethyl-6-oxopyran-3-carboxamide has a molecular weight of 356.47 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-butylanilino)propyl]-2,4-dimethyl-6-oxopyran-3-carboxamide is sourced from PubChem (CID 3235619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).