N-benzyl-2-chloro-N-(2-cyclohexa-1,3-dien-1-yl-3-hydroxy-4-propoxybutyl)acetamide

C22H30ClNO3 — CID 67113834

IUPACN-benzyl-2-chloro-N-(2-cyclohexa-1,3-dien-1-yl-3-hydroxy-4-propoxybutyl)acetamide
SMILESCCCOCC(O)C(CN(Cc1ccccc1)C(=O)CCl)C1=CC=CCC1
InChIInChI=1S/C22H30ClNO3/c1-2-13-27-17-21(25)20(19-11-7-4-8-12-19)16-24(22(26)14-23)15-18-9-5-3-6-10-18/h3-7,9-11,20-21,25H,2,8,12-17H2,1H3
InChIKeyXLVUOUANZRNEHD-UHFFFAOYSA-N
MW391.94 g/mol
LogP3.93
Rot. Bonds11

About N-benzyl-2-chloro-N-(2-cyclohexa-1,3-dien-1-yl-3-hydroxy-4-propoxybutyl)acetamide

N-benzyl-2-chloro-N-(2-cyclohexa-1,3-dien-1-yl-3-hydroxy-4-propoxybutyl)acetamide (PubChem CID 67113834) has the molecular formula C22H30ClNO3 and a molecular weight of 391.94 g/mol. Its IUPAC name is N-benzyl-2-chloro-N-(2-cyclohexa-1,3-dien-1-yl-3-hydroxy-4-propoxybutyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-chloro-N-(2-cyclohexa-1,3-dien-1-yl-3-hydroxy-4-propoxybutyl)acetamide
PubChem CID67113834
Molecular FormulaC22H30ClNO3
Molecular Weight391.94 g/mol
Exact Mass391.19
IUPAC NameN-benzyl-2-chloro-N-(2-cyclohexa-1,3-dien-1-yl-3-hydroxy-4-propoxybutyl)acetamide
SMILESCCCOCC(O)C(CN(Cc1ccccc1)C(=O)CCl)C1=CC=CCC1
InChIInChI=1S/C22H30ClNO3/c1-2-13-27-17-21(25)20(19-11-7-4-8-12-19)16-24(22(26)14-23)15-18-9-5-3-6-10-18/h3-7,9-11,20-21,25H,2,8,12-17H2,1H3
InChIKeyXLVUOUANZRNEHD-UHFFFAOYSA-N
XLogP3.93
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-chloro-N-[(3R)-3-hydroxy-4-methoxy-2-phenylbutyl]acetamide
CID 67123181
N-benzyl-2-chloro-N-[(2S)-2-hydroxy-3-trityloxypropyl]acetamide
CID 54136714
tert-butyl N-[1-[benzyl-(2-chloroacetyl)amino]propan-2-yl]carbamate
CID 175047776
4-[benzyl(2,2-diethoxyethyl)amino]-4-oxobutanoic acid
CID 67447375
N-benzyl-2-chloro-N-(cyclobutylmethyl)acetamide
CID 166403801
1-[2-(1-adamantyl)ethoxy]-3-[benzyl(ethyl)amino]propan-2-ol;hydrochloride
CID 45125156
(2S)-3-[benzyl(propanoyl)amino]-2-methylpropanoic acid
CID 95537487
N-benzyl-2-ethoxy-N-propylacetamide
CID 60655890
3-butoxy-2-(dibenzylamino)propan-1-ol
CID 163833677
N-benzyl-N-[2-[6-[[(Z)-but-2-en-2-yl]-ethylamino]-3-pyridinyl]-2-hydroxyethyl]-2-chloroacetamide
CID 143143486
benzyl-(2-bromo-2-methoxyethyl)carbamic acid
CID 68692716
N-benzyl-N-(2-chloroethyl)propanamide
CID 63390961

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-N-(2-cyclohexa-1,3-dien-1-yl-3-hydroxy-4-propoxybutyl)acetamide?
The IUPAC name of N-benzyl-2-chloro-N-(2-cyclohexa-1,3-dien-1-yl-3-hydroxy-4-propoxybutyl)acetamide (CID 67113834) is N-benzyl-2-chloro-N-(2-cyclohexa-1,3-dien-1-yl-3-hydroxy-4-propoxybutyl)acetamide.
What is the SMILES notation for N-benzyl-2-chloro-N-(2-cyclohexa-1,3-dien-1-yl-3-hydroxy-4-propoxybutyl)acetamide?
The canonical SMILES for N-benzyl-2-chloro-N-(2-cyclohexa-1,3-dien-1-yl-3-hydroxy-4-propoxybutyl)acetamide is CCCOCC(O)C(CN(Cc1ccccc1)C(=O)CCl)C1=CC=CCC1.
What is the InChIKey of N-benzyl-2-chloro-N-(2-cyclohexa-1,3-dien-1-yl-3-hydroxy-4-propoxybutyl)acetamide?
The InChIKey is XLVUOUANZRNEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClNO3/c1-2-13-27-17-21(25)20(19-11-7-4-8-12-19)16-24(22(26)14-23)15-18-9-5-3-6-10-18/h3-7,9-11,20-21,25H,2,8,12-17H2,1H3.
What are the key properties of N-benzyl-2-chloro-N-(2-cyclohexa-1,3-dien-1-yl-3-hydroxy-4-propoxybutyl)acetamide?
N-benzyl-2-chloro-N-(2-cyclohexa-1,3-dien-1-yl-3-hydroxy-4-propoxybutyl)acetamide has a molecular weight of 391.94 g/mol, XLogP of 3.93, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-N-(2-cyclohexa-1,3-dien-1-yl-3-hydroxy-4-propoxybutyl)acetamide is sourced from PubChem (CID 67113834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).