2-[[(4-butoxybenzoyl)-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide

C22H31N3O4 — CID 42766154

IUPAC2-[[(4-butoxybenzoyl)-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
SMILESCCCCOc1ccc(C(=O)N(Cc2nc(C(=O)NC(C)C)co2)C(C)C)cc1
InChIInChI=1S/C22H31N3O4/c1-6-7-12-28-18-10-8-17(9-11-18)22(27)25(16(4)5)13-20-24-19(14-29-20)21(26)23-15(2)3/h8-11,14-16H,6-7,12-13H2,1-5H3,(H,23,26)
InChIKeySRXHKSCOPVMMRX-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.04
Rot. Bonds10

About 2-[[(4-butoxybenzoyl)-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide

2-[[(4-butoxybenzoyl)-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide (PubChem CID 42766154) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[[(4-butoxybenzoyl)-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(4-butoxybenzoyl)-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
PubChem CID42766154
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name2-[[(4-butoxybenzoyl)-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
SMILESCCCCOc1ccc(C(=O)N(Cc2nc(C(=O)NC(C)C)co2)C(C)C)cc1
InChIInChI=1S/C22H31N3O4/c1-6-7-12-28-18-10-8-17(9-11-18)22(27)25(16(4)5)13-20-24-19(14-29-20)21(26)23-15(2)3/h8-11,14-16H,6-7,12-13H2,1-5H3,(H,23,26)
InChIKeySRXHKSCOPVMMRX-UHFFFAOYSA-N
XLogP4.04
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-butan-2-yl]-2-[[[(2S)-butan-2-yl]-(4-butylbenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 7301651
2-[[2-chloropropanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 4221238
4-butoxy-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide
CID 2977160
4-butoxy-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 17383671
N-butan-2-yl-2-[[butan-2-yl-(4-fluorobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 3950023
N-propan-2-yl-2-[[propan-2-yl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 7373871
4-butoxy-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
CID 61040169
methyl 2-[[hexanoyl(propan-2-yl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 3417684
N-[(2S)-butan-2-yl]-2-[[(4-ethoxyphenyl)methyl-[(2R)-3-methylbutan-2-yl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 129423450
2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 42831475
N-butan-2-yl-2-[[butan-2-yl-(2,4-dimethoxybenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 5128901
2-[[(4-butylbenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
CID 4044856

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-butoxybenzoyl)-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[(4-butoxybenzoyl)-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide (CID 42766154) is 2-[[(4-butoxybenzoyl)-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[(4-butoxybenzoyl)-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[(4-butoxybenzoyl)-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide is CCCCOc1ccc(C(=O)N(Cc2nc(C(=O)NC(C)C)co2)C(C)C)cc1.
What is the InChIKey of 2-[[(4-butoxybenzoyl)-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide?
The InChIKey is SRXHKSCOPVMMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-6-7-12-28-18-10-8-17(9-11-18)22(27)25(16(4)5)13-20-24-19(14-29-20)21(26)23-15(2)3/h8-11,14-16H,6-7,12-13H2,1-5H3,(H,23,26).
What are the key properties of 2-[[(4-butoxybenzoyl)-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide?
2-[[(4-butoxybenzoyl)-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide has a molecular weight of 401.51 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-butoxybenzoyl)-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42766154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).