N-[(2R,3S)-1,3-dihydroxy-5-(4-pentylphenyl)pent-4-en-2-yl]acetamide

C18H27NO3 — CID 91326925

IUPACN-[(2R,3S)-1,3-dihydroxy-5-(4-pentylphenyl)pent-4-en-2-yl]acetamide
SMILESCCCCCc1ccc(C=C[C@H](O)[C@@H](CO)NC(C)=O)cc1
InChIInChI=1S/C18H27NO3/c1-3-4-5-6-15-7-9-16(10-8-15)11-12-18(22)17(13-20)19-14(2)21/h7-12,17-18,20,22H,3-6,13H2,1-2H3,(H,19,21)/t17-,18+/m1/s1
InChIKeyKKTBPYLCECKMNV-MSOLQXFVSA-N
MW305.42 g/mol
LogP2.29
Rot. Bonds9

About N-[(2R,3S)-1,3-dihydroxy-5-(4-pentylphenyl)pent-4-en-2-yl]acetamide

N-[(2R,3S)-1,3-dihydroxy-5-(4-pentylphenyl)pent-4-en-2-yl]acetamide (PubChem CID 91326925) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is N-[(2R,3S)-1,3-dihydroxy-5-(4-pentylphenyl)pent-4-en-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3S)-1,3-dihydroxy-5-(4-pentylphenyl)pent-4-en-2-yl]acetamide
PubChem CID91326925
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC NameN-[(2R,3S)-1,3-dihydroxy-5-(4-pentylphenyl)pent-4-en-2-yl]acetamide
SMILESCCCCCc1ccc(C=C[C@H](O)[C@@H](CO)NC(C)=O)cc1
InChIInChI=1S/C18H27NO3/c1-3-4-5-6-15-7-9-16(10-8-15)11-12-18(22)17(13-20)19-14(2)21/h7-12,17-18,20,22H,3-6,13H2,1-2H3,(H,19,21)/t17-,18+/m1/s1
InChIKeyKKTBPYLCECKMNV-MSOLQXFVSA-N
XLogP2.29
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(E,2S,3R)-1,3-dihydroxy-5-phenylpent-4-en-2-yl]acetamide
CID 10752241
N-[(E,2S,3R)-1,3-dihydroxy-5-(4-phenylphenyl)pent-4-en-2-yl]acetamide
CID 118714809
N-[(E,2S,3R)-1,3-dihydroxy-5-(4-methoxyphenyl)pent-4-en-2-yl]hexanamide
CID 10734555
tert-butyl N-[1,3-dihydroxy-5-(4-pentoxyphenyl)pent-4-en-2-yl]carbamate
CID 123419275
1-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-3-hexylurea
CID 142667075
1-butyl-3-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]urea
CID 142667081
1-(1,3-dihydroxy-5-phenylpent-4-en-2-yl)-3-hexylurea
CID 142667053
N-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]acetamide
CID 10427441
N-[(Z,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]acetamide
CID 10759678
N-[(E,2R,3S)-1,3-dihydroxyhexadec-4-en-2-yl]acetamide
CID 141483442
4-(4-hexylphenyl)but-3-en-2-one
CID 54408874
(E,2R,3S)-2-(methylamino)-5-(4-pentoxyphenyl)pent-4-ene-1,3-diol
CID 59561748

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1,3-dihydroxy-5-(4-pentylphenyl)pent-4-en-2-yl]acetamide?
The IUPAC name of N-[(2R,3S)-1,3-dihydroxy-5-(4-pentylphenyl)pent-4-en-2-yl]acetamide (CID 91326925) is N-[(2R,3S)-1,3-dihydroxy-5-(4-pentylphenyl)pent-4-en-2-yl]acetamide.
What is the SMILES notation for N-[(2R,3S)-1,3-dihydroxy-5-(4-pentylphenyl)pent-4-en-2-yl]acetamide?
The canonical SMILES for N-[(2R,3S)-1,3-dihydroxy-5-(4-pentylphenyl)pent-4-en-2-yl]acetamide is CCCCCc1ccc(C=C[C@H](O)[C@@H](CO)NC(C)=O)cc1.
What is the InChIKey of N-[(2R,3S)-1,3-dihydroxy-5-(4-pentylphenyl)pent-4-en-2-yl]acetamide?
The InChIKey is KKTBPYLCECKMNV-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H27NO3/c1-3-4-5-6-15-7-9-16(10-8-15)11-12-18(22)17(13-20)19-14(2)21/h7-12,17-18,20,22H,3-6,13H2,1-2H3,(H,19,21)/t17-,18+/m1/s1.
What are the key properties of N-[(2R,3S)-1,3-dihydroxy-5-(4-pentylphenyl)pent-4-en-2-yl]acetamide?
N-[(2R,3S)-1,3-dihydroxy-5-(4-pentylphenyl)pent-4-en-2-yl]acetamide has a molecular weight of 305.42 g/mol, XLogP of 2.29, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1,3-dihydroxy-5-(4-pentylphenyl)pent-4-en-2-yl]acetamide is sourced from PubChem (CID 91326925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).