3-butoxy-N-[4-(3-methylbutanoylamino)phenyl]benzamide

C22H28N2O3 — CID 17194072

IUPAC3-butoxy-N-[4-(3-methylbutanoylamino)phenyl]benzamide
SMILESCCCCOc1cccc(C(=O)Nc2ccc(NC(=O)CC(C)C)cc2)c1
InChIInChI=1S/C22H28N2O3/c1-4-5-13-27-20-8-6-7-17(15-20)22(26)24-19-11-9-18(10-12-19)23-21(25)14-16(2)3/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyLAKYTEOESAPGMS-UHFFFAOYSA-N
MW368.48 g/mol
LogP5.10
Rot. Bonds9

About 3-butoxy-N-[4-(3-methylbutanoylamino)phenyl]benzamide

3-butoxy-N-[4-(3-methylbutanoylamino)phenyl]benzamide (PubChem CID 17194072) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 3-butoxy-N-[4-(3-methylbutanoylamino)phenyl]benzamide.

Molecular Properties

Compound Name3-butoxy-N-[4-(3-methylbutanoylamino)phenyl]benzamide
PubChem CID17194072
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name3-butoxy-N-[4-(3-methylbutanoylamino)phenyl]benzamide
SMILESCCCCOc1cccc(C(=O)Nc2ccc(NC(=O)CC(C)C)cc2)c1
InChIInChI=1S/C22H28N2O3/c1-4-5-13-27-20-8-6-7-17(15-20)22(26)24-19-11-9-18(10-12-19)23-21(25)14-16(2)3/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyLAKYTEOESAPGMS-UHFFFAOYSA-N
XLogP5.10
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.48
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-butoxy-N-[4-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 26157613
3-butoxy-N-(4-heptoxyphenyl)benzamide
CID 4956588
3-butoxy-N-[4-(2-phenoxyethoxy)phenyl]benzamide
CID 4958264
N-(4-butoxyphenyl)-3-(2-phenoxyethoxy)benzamide
CID 4955059
3-(3-methylbutoxy)-N-(4-propoxyphenyl)benzamide
CID 4981769
3-[(3-butoxybenzoyl)amino]-N-phenylbenzamide
CID 54781128
3-butoxy-N-(9,10-dioxoanthracen-2-yl)benzamide
CID 3976635
3-butan-2-yloxy-N-(4-heptoxyphenyl)benzamide
CID 17149809
3-butoxy-N-(3-ethoxyphenyl)benzamide
CID 17098184
N-[4-(2-phenoxyethoxy)phenyl]-3-propoxybenzamide
CID 4960126
N-[4-(propan-2-ylcarbamoyl)phenyl]-3-propoxybenzamide
CID 26157621
3-(3-methylbutoxy)-N-[4-(2-phenoxyethoxy)phenyl]benzamide
CID 4981775

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[4-(3-methylbutanoylamino)phenyl]benzamide?
The IUPAC name of 3-butoxy-N-[4-(3-methylbutanoylamino)phenyl]benzamide (CID 17194072) is 3-butoxy-N-[4-(3-methylbutanoylamino)phenyl]benzamide.
What is the SMILES notation for 3-butoxy-N-[4-(3-methylbutanoylamino)phenyl]benzamide?
The canonical SMILES for 3-butoxy-N-[4-(3-methylbutanoylamino)phenyl]benzamide is CCCCOc1cccc(C(=O)Nc2ccc(NC(=O)CC(C)C)cc2)c1.
What is the InChIKey of 3-butoxy-N-[4-(3-methylbutanoylamino)phenyl]benzamide?
The InChIKey is LAKYTEOESAPGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-4-5-13-27-20-8-6-7-17(15-20)22(26)24-19-11-9-18(10-12-19)23-21(25)14-16(2)3/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of 3-butoxy-N-[4-(3-methylbutanoylamino)phenyl]benzamide?
3-butoxy-N-[4-(3-methylbutanoylamino)phenyl]benzamide has a molecular weight of 368.48 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[4-(3-methylbutanoylamino)phenyl]benzamide is sourced from PubChem (CID 17194072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).