5-methyl-N-[4-(N-methylanilino)butyl]-1,4-oxazepane-4-carboxamide

C18H29N3O2 — CID 84596201

IUPAC5-methyl-N-[4-(N-methylanilino)butyl]-1,4-oxazepane-4-carboxamide
SMILESCC1CCOCCN1C(=O)NCCCCN(C)c1ccccc1
InChIInChI=1S/C18H29N3O2/c1-16-10-14-23-15-13-21(16)18(22)19-11-6-7-12-20(2)17-8-4-3-5-9-17/h3-5,8-9,16H,6-7,10-15H2,1-2H3,(H,19,22)
InChIKeyLIRIRRWPPGJNQN-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.72
Rot. Bonds6

About 5-methyl-N-[4-(N-methylanilino)butyl]-1,4-oxazepane-4-carboxamide

5-methyl-N-[4-(N-methylanilino)butyl]-1,4-oxazepane-4-carboxamide (PubChem CID 84596201) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 5-methyl-N-[4-(N-methylanilino)butyl]-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[4-(N-methylanilino)butyl]-1,4-oxazepane-4-carboxamide
PubChem CID84596201
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name5-methyl-N-[4-(N-methylanilino)butyl]-1,4-oxazepane-4-carboxamide
SMILESCC1CCOCCN1C(=O)NCCCCN(C)c1ccccc1
InChIInChI=1S/C18H29N3O2/c1-16-10-14-23-15-13-21(16)18(22)19-11-6-7-12-20(2)17-8-4-3-5-9-17/h3-5,8-9,16H,6-7,10-15H2,1-2H3,(H,19,22)
InChIKeyLIRIRRWPPGJNQN-UHFFFAOYSA-N
XLogP2.72
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[4-(N-methylanilino)butyl]-1,4-oxazepane-4-carboxamide?
The IUPAC name of 5-methyl-N-[4-(N-methylanilino)butyl]-1,4-oxazepane-4-carboxamide (CID 84596201) is 5-methyl-N-[4-(N-methylanilino)butyl]-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for 5-methyl-N-[4-(N-methylanilino)butyl]-1,4-oxazepane-4-carboxamide?
The canonical SMILES for 5-methyl-N-[4-(N-methylanilino)butyl]-1,4-oxazepane-4-carboxamide is CC1CCOCCN1C(=O)NCCCCN(C)c1ccccc1.
What is the InChIKey of 5-methyl-N-[4-(N-methylanilino)butyl]-1,4-oxazepane-4-carboxamide?
The InChIKey is LIRIRRWPPGJNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-16-10-14-23-15-13-21(16)18(22)19-11-6-7-12-20(2)17-8-4-3-5-9-17/h3-5,8-9,16H,6-7,10-15H2,1-2H3,(H,19,22).
What are the key properties of 5-methyl-N-[4-(N-methylanilino)butyl]-1,4-oxazepane-4-carboxamide?
5-methyl-N-[4-(N-methylanilino)butyl]-1,4-oxazepane-4-carboxamide has a molecular weight of 319.45 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[4-(N-methylanilino)butyl]-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 84596201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).