N-phenyl-N-[[1-[(2Z)-2-sulfanylpenta-2,4-dienyl]azepan-3-yl]methyl]propanamide

C21H30N2OS — CID 142099231

IUPACN-phenyl-N-[[1-[(2Z)-2-sulfanylpenta-2,4-dienyl]azepan-3-yl]methyl]propanamide
SMILESC=C/C=C(\S)CN1CCCCC(CN(C(=O)CC)c2ccccc2)C1
InChIInChI=1S/C21H30N2OS/c1-3-10-20(25)17-22-14-9-8-11-18(15-22)16-23(21(24)4-2)19-12-6-5-7-13-19/h3,5-7,10,12-13,18,25H,1,4,8-9,11,14-17H2,2H3/b20-10-
InChIKeyYHUHTEZPJHYCRT-JMIUGGIZSA-N
MW358.55 g/mol
LogP4.53
Rot. Bonds7

About N-phenyl-N-[[1-[(2Z)-2-sulfanylpenta-2,4-dienyl]azepan-3-yl]methyl]propanamide

N-phenyl-N-[[1-[(2Z)-2-sulfanylpenta-2,4-dienyl]azepan-3-yl]methyl]propanamide (PubChem CID 142099231) has the molecular formula C21H30N2OS and a molecular weight of 358.55 g/mol. Its IUPAC name is N-phenyl-N-[[1-[(2Z)-2-sulfanylpenta-2,4-dienyl]azepan-3-yl]methyl]propanamide.

Molecular Properties

Compound NameN-phenyl-N-[[1-[(2Z)-2-sulfanylpenta-2,4-dienyl]azepan-3-yl]methyl]propanamide
PubChem CID142099231
Molecular FormulaC21H30N2OS
Molecular Weight358.55 g/mol
Exact Mass358.21
IUPAC NameN-phenyl-N-[[1-[(2Z)-2-sulfanylpenta-2,4-dienyl]azepan-3-yl]methyl]propanamide
SMILESC=C/C=C(\S)CN1CCCCC(CN(C(=O)CC)c2ccccc2)C1
InChIInChI=1S/C21H30N2OS/c1-3-10-20(25)17-22-14-9-8-11-18(15-22)16-23(21(24)4-2)19-12-6-5-7-13-19/h3,5-7,10,12-13,18,25H,1,4,8-9,11,14-17H2,2H3/b20-10-
InChIKeyYHUHTEZPJHYCRT-JMIUGGIZSA-N
XLogP4.53
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.55
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-phenyl-N-[[(3R)-1-(2-phenylpropyl)piperidin-3-yl]methyl]propanamide
CID 59101556
N-phenyl-N-[[1-[(2-phenylethylamino)methyl]azepan-3-yl]methyl]propanamide
CID 57086462
benzyl 3-[(N-propanoylanilino)methyl]azepane-1-carboxylate
CID 20598087
[1-phenyl-2-[3-[(N-propanoylanilino)methyl]piperidin-1-yl]ethyl] propanoate
CID 20598068
N-but-1-en-2-yl-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]aniline
CID 142167405
(E)-N-[(1-methylpiperidin-3-yl)methyl]-N,3-diphenylprop-2-enamide
CID 6435644
methyl 3-(anilinomethyl)piperidine-1-carboxylate;methyl 3-[(N-propanoylanilino)methyl]piperidine-1-carboxylate;propanoyl chloride
CID 161345821
2,2,2-trifluoro-N-[(1-methylpiperidin-3-yl)methyl]-N-phenylacetamide
CID 20598070
N-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-N-phenylpropanamide
CID 23333327
N-(3-fluorophenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]propanamide
CID 24769365
2-[(3S)-3-aminopyrrolidin-1-yl]-N-ethyl-N-phenylacetamide;hydrochloride
CID 119933615
2-amino-N-(cyclobutylmethyl)-N-phenylacetamide;hydrochloride
CID 119337195

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[[1-[(2Z)-2-sulfanylpenta-2,4-dienyl]azepan-3-yl]methyl]propanamide?
The IUPAC name of N-phenyl-N-[[1-[(2Z)-2-sulfanylpenta-2,4-dienyl]azepan-3-yl]methyl]propanamide (CID 142099231) is N-phenyl-N-[[1-[(2Z)-2-sulfanylpenta-2,4-dienyl]azepan-3-yl]methyl]propanamide.
What is the SMILES notation for N-phenyl-N-[[1-[(2Z)-2-sulfanylpenta-2,4-dienyl]azepan-3-yl]methyl]propanamide?
The canonical SMILES for N-phenyl-N-[[1-[(2Z)-2-sulfanylpenta-2,4-dienyl]azepan-3-yl]methyl]propanamide is C=C/C=C(\S)CN1CCCCC(CN(C(=O)CC)c2ccccc2)C1.
What is the InChIKey of N-phenyl-N-[[1-[(2Z)-2-sulfanylpenta-2,4-dienyl]azepan-3-yl]methyl]propanamide?
The InChIKey is YHUHTEZPJHYCRT-JMIUGGIZSA-N. The full InChI is InChI=1S/C21H30N2OS/c1-3-10-20(25)17-22-14-9-8-11-18(15-22)16-23(21(24)4-2)19-12-6-5-7-13-19/h3,5-7,10,12-13,18,25H,1,4,8-9,11,14-17H2,2H3/b20-10-.
What are the key properties of N-phenyl-N-[[1-[(2Z)-2-sulfanylpenta-2,4-dienyl]azepan-3-yl]methyl]propanamide?
N-phenyl-N-[[1-[(2Z)-2-sulfanylpenta-2,4-dienyl]azepan-3-yl]methyl]propanamide has a molecular weight of 358.55 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[[1-[(2Z)-2-sulfanylpenta-2,4-dienyl]azepan-3-yl]methyl]propanamide is sourced from PubChem (CID 142099231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).