[4-[4-(propan-2-ylamino)butanoylamino]phenyl]methyl acetate

C16H24N2O3 — CID 144997484

IUPAC[4-[4-(propan-2-ylamino)butanoylamino]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(NC(=O)CCCNC(C)C)cc1
InChIInChI=1S/C16H24N2O3/c1-12(2)17-10-4-5-16(20)18-15-8-6-14(7-9-15)11-21-13(3)19/h6-9,12,17H,4-5,10-11H2,1-3H3,(H,18,20)
InChIKeyLAZWQSIDVNBSBF-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.47
Rot. Bonds8

About [4-[4-(propan-2-ylamino)butanoylamino]phenyl]methyl acetate

[4-[4-(propan-2-ylamino)butanoylamino]phenyl]methyl acetate (PubChem CID 144997484) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is [4-[4-(propan-2-ylamino)butanoylamino]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[4-(propan-2-ylamino)butanoylamino]phenyl]methyl acetate
PubChem CID144997484
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name[4-[4-(propan-2-ylamino)butanoylamino]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(NC(=O)CCCNC(C)C)cc1
InChIInChI=1S/C16H24N2O3/c1-12(2)17-10-4-5-16(20)18-15-8-6-14(7-9-15)11-21-13(3)19/h6-9,12,17H,4-5,10-11H2,1-3H3,(H,18,20)
InChIKeyLAZWQSIDVNBSBF-UHFFFAOYSA-N
XLogP2.47
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(propanoylamino)phenyl]-4-(propan-2-ylamino)butanamide
CID 60850102
N-(4-ethoxyphenyl)-4-(propan-2-ylamino)butanamide
CID 54928721
N-[4-(2-amino-2-oxoethoxy)phenyl]-4-(propan-2-ylamino)butanamide
CID 60849921
N-(4-methylsulfanylphenyl)-4-(propan-2-ylamino)butanamide
CID 60851275
4-(methylamino)-N-[4-(propan-2-yloxymethyl)phenyl]butanamide
CID 119742858
N-[3-(methoxymethyl)phenyl]-4-(propan-2-ylamino)butanamide
CID 54927883
N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(propan-2-ylamino)propanamide
CID 109011723
N-[4-[(propan-2-ylamino)methyl]phenyl]pentanamide
CID 106910393
N-(3-bromo-4-methylphenyl)-4-(propan-2-ylamino)butanamide
CID 63334817
ethyl N-[4-[3-(propan-2-ylamino)propanoylamino]phenyl]carbamate
CID 60853812
[4-[2-[(2-aminoacetyl)amino]propanoylamino]phenyl]methyl acetate
CID 178169223
N-(2,3-dihydro-1H-inden-5-yl)-4-(propan-2-ylamino)butanamide
CID 60849517

Frequently Asked Questions

What is the IUPAC name of [4-[4-(propan-2-ylamino)butanoylamino]phenyl]methyl acetate?
The IUPAC name of [4-[4-(propan-2-ylamino)butanoylamino]phenyl]methyl acetate (CID 144997484) is [4-[4-(propan-2-ylamino)butanoylamino]phenyl]methyl acetate.
What is the SMILES notation for [4-[4-(propan-2-ylamino)butanoylamino]phenyl]methyl acetate?
The canonical SMILES for [4-[4-(propan-2-ylamino)butanoylamino]phenyl]methyl acetate is CC(=O)OCc1ccc(NC(=O)CCCNC(C)C)cc1.
What is the InChIKey of [4-[4-(propan-2-ylamino)butanoylamino]phenyl]methyl acetate?
The InChIKey is LAZWQSIDVNBSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-12(2)17-10-4-5-16(20)18-15-8-6-14(7-9-15)11-21-13(3)19/h6-9,12,17H,4-5,10-11H2,1-3H3,(H,18,20).
What are the key properties of [4-[4-(propan-2-ylamino)butanoylamino]phenyl]methyl acetate?
[4-[4-(propan-2-ylamino)butanoylamino]phenyl]methyl acetate has a molecular weight of 292.38 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(propan-2-ylamino)butanoylamino]phenyl]methyl acetate is sourced from PubChem (CID 144997484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).