4-chloro-N-(1-hexan-3-yloxyethyl)-N-phenylbutanamide

C18H28ClNO2 — CID 141122214

IUPAC4-chloro-N-(1-hexan-3-yloxyethyl)-N-phenylbutanamide
SMILESCCCC(CC)OC(C)N(C(=O)CCCCl)c1ccccc1
InChIInChI=1S/C18H28ClNO2/c1-4-10-17(5-2)22-15(3)20(18(21)13-9-14-19)16-11-7-6-8-12-16/h6-8,11-12,15,17H,4-5,9-10,13-14H2,1-3H3
InChIKeyPXOUBZDGZWAQTL-UHFFFAOYSA-N
MW325.88 g/mol
LogP4.98
Rot. Bonds10

About 4-chloro-N-(1-hexan-3-yloxyethyl)-N-phenylbutanamide

4-chloro-N-(1-hexan-3-yloxyethyl)-N-phenylbutanamide (PubChem CID 141122214) has the molecular formula C18H28ClNO2 and a molecular weight of 325.88 g/mol. Its IUPAC name is 4-chloro-N-(1-hexan-3-yloxyethyl)-N-phenylbutanamide.

Molecular Properties

Compound Name4-chloro-N-(1-hexan-3-yloxyethyl)-N-phenylbutanamide
PubChem CID141122214
Molecular FormulaC18H28ClNO2
Molecular Weight325.88 g/mol
Exact Mass325.18
IUPAC Name4-chloro-N-(1-hexan-3-yloxyethyl)-N-phenylbutanamide
SMILESCCCC(CC)OC(C)N(C(=O)CCCCl)c1ccccc1
InChIInChI=1S/C18H28ClNO2/c1-4-10-17(5-2)22-15(3)20(18(21)13-9-14-19)16-11-7-6-8-12-16/h6-8,11-12,15,17H,4-5,9-10,13-14H2,1-3H3
InChIKeyPXOUBZDGZWAQTL-UHFFFAOYSA-N
XLogP4.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.88
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1-hexan-3-yloxyethyl)-N-phenylbutanamide?
The IUPAC name of 4-chloro-N-(1-hexan-3-yloxyethyl)-N-phenylbutanamide (CID 141122214) is 4-chloro-N-(1-hexan-3-yloxyethyl)-N-phenylbutanamide.
What is the SMILES notation for 4-chloro-N-(1-hexan-3-yloxyethyl)-N-phenylbutanamide?
The canonical SMILES for 4-chloro-N-(1-hexan-3-yloxyethyl)-N-phenylbutanamide is CCCC(CC)OC(C)N(C(=O)CCCCl)c1ccccc1.
What is the InChIKey of 4-chloro-N-(1-hexan-3-yloxyethyl)-N-phenylbutanamide?
The InChIKey is PXOUBZDGZWAQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClNO2/c1-4-10-17(5-2)22-15(3)20(18(21)13-9-14-19)16-11-7-6-8-12-16/h6-8,11-12,15,17H,4-5,9-10,13-14H2,1-3H3.
What are the key properties of 4-chloro-N-(1-hexan-3-yloxyethyl)-N-phenylbutanamide?
4-chloro-N-(1-hexan-3-yloxyethyl)-N-phenylbutanamide has a molecular weight of 325.88 g/mol, XLogP of 4.98, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1-hexan-3-yloxyethyl)-N-phenylbutanamide is sourced from PubChem (CID 141122214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).