N-butyl-3,3-dimethyl-N-[3-(oxan-4-ylamino)propyl]butanamide

C18H36N2O2 — CID 58848353

IUPACN-butyl-3,3-dimethyl-N-[3-(oxan-4-ylamino)propyl]butanamide
SMILESCCCCN(CCCNC1CCOCC1)C(=O)CC(C)(C)C
InChIInChI=1S/C18H36N2O2/c1-5-6-11-20(17(21)15-18(2,3)4)12-7-10-19-16-8-13-22-14-9-16/h16,19H,5-15H2,1-4H3
InChIKeyVCBZCYPTRSILPR-UHFFFAOYSA-N
MW312.50 g/mol
LogP3.21
Rot. Bonds9

About N-butyl-3,3-dimethyl-N-[3-(oxan-4-ylamino)propyl]butanamide

N-butyl-3,3-dimethyl-N-[3-(oxan-4-ylamino)propyl]butanamide (PubChem CID 58848353) has the molecular formula C18H36N2O2 and a molecular weight of 312.50 g/mol. Its IUPAC name is N-butyl-3,3-dimethyl-N-[3-(oxan-4-ylamino)propyl]butanamide.

Molecular Properties

Compound NameN-butyl-3,3-dimethyl-N-[3-(oxan-4-ylamino)propyl]butanamide
PubChem CID58848353
Molecular FormulaC18H36N2O2
Molecular Weight312.50 g/mol
Exact Mass312.28
IUPAC NameN-butyl-3,3-dimethyl-N-[3-(oxan-4-ylamino)propyl]butanamide
SMILESCCCCN(CCCNC1CCOCC1)C(=O)CC(C)(C)C
InChIInChI=1S/C18H36N2O2/c1-5-6-11-20(17(21)15-18(2,3)4)12-7-10-19-16-8-13-22-14-9-16/h16,19H,5-15H2,1-4H3
InChIKeyVCBZCYPTRSILPR-UHFFFAOYSA-N
XLogP3.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 53.21
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 N-butyl-3,3-dimethyl-N-[3-(oxan-4-ylamino)propyl]butanamide?
The IUPAC name of N-butyl-3,3-dimethyl-N-[3-(oxan-4-ylamino)propyl]butanamide (CID 58848353) is N-butyl-3,3-dimethyl-N-[3-(oxan-4-ylamino)propyl]butanamide.
What is the SMILES notation for N-butyl-3,3-dimethyl-N-[3-(oxan-4-ylamino)propyl]butanamide?
The canonical SMILES for N-butyl-3,3-dimethyl-N-[3-(oxan-4-ylamino)propyl]butanamide is CCCCN(CCCNC1CCOCC1)C(=O)CC(C)(C)C.
What is the InChIKey of N-butyl-3,3-dimethyl-N-[3-(oxan-4-ylamino)propyl]butanamide?
The InChIKey is VCBZCYPTRSILPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O2/c1-5-6-11-20(17(21)15-18(2,3)4)12-7-10-19-16-8-13-22-14-9-16/h16,19H,5-15H2,1-4H3.
What are the key properties of N-butyl-3,3-dimethyl-N-[3-(oxan-4-ylamino)propyl]butanamide?
N-butyl-3,3-dimethyl-N-[3-(oxan-4-ylamino)propyl]butanamide has a molecular weight of 312.50 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3,3-dimethyl-N-[3-(oxan-4-ylamino)propyl]butanamide is sourced from PubChem (CID 58848353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).