2-[4-(butanoylamino)phenyl]ethyl formate

C13H17NO3 — CID 87851880

IUPAC2-[4-(butanoylamino)phenyl]ethyl formate
SMILESCCCC(=O)Nc1ccc(CCOC=O)cc1
InChIInChI=1S/C13H17NO3/c1-2-3-13(16)14-12-6-4-11(5-7-12)8-9-17-10-15/h4-7,10H,2-3,8-9H2,1H3,(H,14,16)
InChIKeyBTWXMQSALNFVDJ-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.14
Rot. Bonds7

About 2-[4-(butanoylamino)phenyl]ethyl formate

2-[4-(butanoylamino)phenyl]ethyl formate (PubChem CID 87851880) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-[4-(butanoylamino)phenyl]ethyl formate.

Molecular Properties

Compound Name2-[4-(butanoylamino)phenyl]ethyl formate
PubChem CID87851880
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-[4-(butanoylamino)phenyl]ethyl formate
SMILESCCCC(=O)Nc1ccc(CCOC=O)cc1
InChIInChI=1S/C13H17NO3/c1-2-3-13(16)14-12-6-4-11(5-7-12)8-9-17-10-15/h4-7,10H,2-3,8-9H2,1H3,(H,14,16)
InChIKeyBTWXMQSALNFVDJ-UHFFFAOYSA-N
XLogP2.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-(butanoylamino)phenyl]ethyl formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(2-bromoacetyl)amino]phenyl]ethyl formate
CID 54224709
N-[4-(butanoylamino)phenyl]butanamide;ethane
CID 166169399
N-[4-[3-(4-aminophenyl)propanoylamino]phenyl]butanamide
CID 54795313
N-(4-formylphenyl)butanamide
CID 14471017
N-(4-heptylphenyl)heptanamide
CID 101077737
methyl N-[4-(butanoylamino)phenyl]carbamate
CID 47251296
N-(4-butoxyphenyl)butanamide
CID 4939679
N-(4-butylphenyl)-4-phenylbutanamide
CID 7313944
N-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]butanamide
CID 17202461
N-[4-[2-(4-chlorophenyl)ethylamino]phenyl]butanamide
CID 112984106
4-amino-N-(4-pentylphenyl)butanamide
CID 61248586
N-[4-(2-amino-3-methylbutyl)phenyl]butanamide
CID 82260021

Frequently Asked Questions

What is the IUPAC name of 2-[4-(butanoylamino)phenyl]ethyl formate?
The IUPAC name of 2-[4-(butanoylamino)phenyl]ethyl formate (CID 87851880) is 2-[4-(butanoylamino)phenyl]ethyl formate.
What is the SMILES notation for 2-[4-(butanoylamino)phenyl]ethyl formate?
The canonical SMILES for 2-[4-(butanoylamino)phenyl]ethyl formate is CCCC(=O)Nc1ccc(CCOC=O)cc1.
What is the InChIKey of 2-[4-(butanoylamino)phenyl]ethyl formate?
The InChIKey is BTWXMQSALNFVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-2-3-13(16)14-12-6-4-11(5-7-12)8-9-17-10-15/h4-7,10H,2-3,8-9H2,1H3,(H,14,16).
What are the key properties of 2-[4-(butanoylamino)phenyl]ethyl formate?
2-[4-(butanoylamino)phenyl]ethyl formate has a molecular weight of 235.28 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(butanoylamino)phenyl]ethyl formate is sourced from PubChem (CID 87851880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).