N-[4-[[(2R)-2-but-3-enoxypropanoyl]amino]phenyl]-3-methylbutanamide

C18H26N2O3 — CID 94782069

IUPACN-[4-[[(2R)-2-but-3-enoxypropanoyl]amino]phenyl]-3-methylbutanamide
SMILESC=CCCO[C@H](C)C(=O)Nc1ccc(NC(=O)CC(C)C)cc1
InChIInChI=1S/C18H26N2O3/c1-5-6-11-23-14(4)18(22)20-16-9-7-15(8-10-16)19-17(21)12-13(2)3/h5,7-10,13-14H,1,6,11-12H2,2-4H3,(H,19,21)(H,20,22)/t14-/m1/s1
InChIKeyYWXNBBRHBQXZGX-CQSZACIVSA-N
MW318.42 g/mol
LogP3.59
Rot. Bonds9

About N-[4-[[(2R)-2-but-3-enoxypropanoyl]amino]phenyl]-3-methylbutanamide

N-[4-[[(2R)-2-but-3-enoxypropanoyl]amino]phenyl]-3-methylbutanamide (PubChem CID 94782069) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is N-[4-[[(2R)-2-but-3-enoxypropanoyl]amino]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[[(2R)-2-but-3-enoxypropanoyl]amino]phenyl]-3-methylbutanamide
PubChem CID94782069
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC NameN-[4-[[(2R)-2-but-3-enoxypropanoyl]amino]phenyl]-3-methylbutanamide
SMILESC=CCCO[C@H](C)C(=O)Nc1ccc(NC(=O)CC(C)C)cc1
InChIInChI=1S/C18H26N2O3/c1-5-6-11-23-14(4)18(22)20-16-9-7-15(8-10-16)19-17(21)12-13(2)3/h5,7-10,13-14H,1,6,11-12H2,2-4H3,(H,19,21)(H,20,22)/t14-/m1/s1
InChIKeyYWXNBBRHBQXZGX-CQSZACIVSA-N
XLogP3.59
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide
CID 47146192
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-but-3-enoxypropanamide
CID 47081584
(2R)-2-but-3-enoxy-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]propanamide
CID 52816902
2-[3-(2-but-3-enoxypropanoylamino)phenyl]acetic acid
CID 119351982
(2S)-2-amino-3,3-dimethyl-N-[4-(3-methylbutanoylamino)phenyl]butanamide
CID 119703637
N-(2-aminophenyl)-2-but-3-enoxypropanamide;hydrochloride
CID 119422818
3-methyl-N-[4-(methylamino)phenyl]butanamide
CID 63090374
N-(4-hydroxyphenyl)-3-methylbutanamide
CID 836029
4-amino-3-methyl-N-[4-(3-methylbutanoylamino)phenyl]butanamide
CID 81084171
4-(3-methylbutanoylamino)-N-propan-2-ylbenzamide
CID 47294536
N,N-dimethyl-4-(3-methylbutanoylamino)benzamide
CID 38105549
ethyl (2R)-2-[4-(3-methylbutanoylamino)anilino]propanoate
CID 95628149

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R)-2-but-3-enoxypropanoyl]amino]phenyl]-3-methylbutanamide?
The IUPAC name of N-[4-[[(2R)-2-but-3-enoxypropanoyl]amino]phenyl]-3-methylbutanamide (CID 94782069) is N-[4-[[(2R)-2-but-3-enoxypropanoyl]amino]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[[(2R)-2-but-3-enoxypropanoyl]amino]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[[(2R)-2-but-3-enoxypropanoyl]amino]phenyl]-3-methylbutanamide is C=CCCO[C@H](C)C(=O)Nc1ccc(NC(=O)CC(C)C)cc1.
What is the InChIKey of N-[4-[[(2R)-2-but-3-enoxypropanoyl]amino]phenyl]-3-methylbutanamide?
The InChIKey is YWXNBBRHBQXZGX-CQSZACIVSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-5-6-11-23-14(4)18(22)20-16-9-7-15(8-10-16)19-17(21)12-13(2)3/h5,7-10,13-14H,1,6,11-12H2,2-4H3,(H,19,21)(H,20,22)/t14-/m1/s1.
What are the key properties of N-[4-[[(2R)-2-but-3-enoxypropanoyl]amino]phenyl]-3-methylbutanamide?
N-[4-[[(2R)-2-but-3-enoxypropanoyl]amino]phenyl]-3-methylbutanamide has a molecular weight of 318.42 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2R)-2-but-3-enoxypropanoyl]amino]phenyl]-3-methylbutanamide is sourced from PubChem (CID 94782069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).