4-butoxy-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide

C28H31N3O3 — CID 23095104

IUPAC4-butoxy-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(N(CC)CC)cc4)nc3c2)cc1
InChIInChI=1S/C28H31N3O3/c1-4-7-18-33-24-15-10-20(11-16-24)27(32)29-22-12-17-26-25(19-22)30-28(34-26)21-8-13-23(14-9-21)31(5-2)6-3/h8-17,19H,4-7,18H2,1-3H3,(H,29,32)
InChIKeyHALPDYMOAZODRJ-UHFFFAOYSA-N
MW457.57 g/mol
LogP6.77
Rot. Bonds10

About 4-butoxy-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide

4-butoxy-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide (PubChem CID 23095104) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is 4-butoxy-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide
PubChem CID23095104
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name4-butoxy-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(N(CC)CC)cc4)nc3c2)cc1
InChIInChI=1S/C28H31N3O3/c1-4-7-18-33-24-15-10-20(11-16-24)27(32)29-22-12-17-26-25(19-22)30-28(34-26)21-8-13-23(14-9-21)31(5-2)6-3/h8-17,19H,4-7,18H2,1-3H3,(H,29,32)
InChIKeyHALPDYMOAZODRJ-UHFFFAOYSA-N
XLogP6.77
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-butoxy-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 3877415
N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]-4-methylbenzamide
CID 19630862
N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-butoxybenzamide
CID 3399049
N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]pentanamide
CID 21229547
N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-hexoxybenzamide
CID 4633917
N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide
CID 21169614
N-[2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]-4-propoxybenzamide
CID 23937296
4-ethyl-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 29243131
2-chloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide
CID 22777282
N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-4-(2-methylpropoxy)benzamide
CID 1015710
4-methoxy-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 5017384
4-heptoxy-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3126596

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide?
The IUPAC name of 4-butoxy-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide (CID 23095104) is 4-butoxy-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide.
What is the SMILES notation for 4-butoxy-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide?
The canonical SMILES for 4-butoxy-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide is CCCCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(N(CC)CC)cc4)nc3c2)cc1.
What is the InChIKey of 4-butoxy-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide?
The InChIKey is HALPDYMOAZODRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-4-7-18-33-24-15-10-20(11-16-24)27(32)29-22-12-17-26-25(19-22)30-28(34-26)21-8-13-23(14-9-21)31(5-2)6-3/h8-17,19H,4-7,18H2,1-3H3,(H,29,32).
What are the key properties of 4-butoxy-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide?
4-butoxy-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide has a molecular weight of 457.57 g/mol, XLogP of 6.77, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide is sourced from PubChem (CID 23095104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).