(Z)-but-2-ene;N-(3-chloro-2-hydroxypropyl)-2-formyl-N-methylbenzamide;propane

C19H30ClNO3 — CID 143985176

IUPAC(Z)-but-2-ene;N-(3-chloro-2-hydroxypropyl)-2-formyl-N-methylbenzamide;propane
SMILESC/C=C\C.CCC.CN(CC(O)CCl)C(=O)c1ccccc1C=O
InChIInChI=1S/C12H14ClNO3.C4H8.C3H8/c1-14(7-10(16)6-13)12(17)11-5-3-2-4-9(11)8-15;1-3-4-2;1-3-2/h2-5,8,10,16H,6-7H2,1H3;3-4H,1-2H3;3H2,1-2H3/b;4-3-;
InChIKeyKYOBBJSQONDKBK-LWFKIUJUSA-N
MW355.91 g/mol
LogP4.17
Rot. Bonds5

About (Z)-but-2-ene;N-(3-chloro-2-hydroxypropyl)-2-formyl-N-methylbenzamide;propane

(Z)-but-2-ene;N-(3-chloro-2-hydroxypropyl)-2-formyl-N-methylbenzamide;propane (PubChem CID 143985176) has the molecular formula C19H30ClNO3 and a molecular weight of 355.91 g/mol. Its IUPAC name is (Z)-but-2-ene;N-(3-chloro-2-hydroxypropyl)-2-formyl-N-methylbenzamide;propane.

Molecular Properties

Compound Name(Z)-but-2-ene;N-(3-chloro-2-hydroxypropyl)-2-formyl-N-methylbenzamide;propane
PubChem CID143985176
Molecular FormulaC19H30ClNO3
Molecular Weight355.91 g/mol
Exact Mass355.19
IUPAC Name(Z)-but-2-ene;N-(3-chloro-2-hydroxypropyl)-2-formyl-N-methylbenzamide;propane
SMILESC/C=C\C.CCC.CN(CC(O)CCl)C(=O)c1ccccc1C=O
InChIInChI=1S/C12H14ClNO3.C4H8.C3H8/c1-14(7-10(16)6-13)12(17)11-5-3-2-4-9(11)8-15;1-3-4-2;1-3-2/h2-5,8,10,16H,6-7H2,1H3;3-4H,1-2H3;3H2,1-2H3/b;4-3-;
InChIKeyKYOBBJSQONDKBK-LWFKIUJUSA-N
XLogP4.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.91
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5,6-dihydroxyhexyl)-2-formyl-N-methylbenzamide
CID 130371515
2-formyl-N-heptyl-N-methylbenzamide
CID 144774360
N-[3-(3,5-difluorophenyl)-2-methylpropyl]-2-formyl-N-methylbenzamide
CID 145417827
N-[(E,2Z)-4-amino-2-[amino(chloro)methylidene]-4-hydroxybut-3-enyl]-2-formyl-N-methylbenzamide
CID 146252180
[(2-formylbenzoyl)-methylamino] thiohypofluorite
CID 155149630
N-[3-[benzyl(ethyl)amino]propyl]-2-formyl-N-methylbenzamide
CID 139304498
ethyl-[[4-[[2-[(2-formylbenzoyl)-methylamino]ethyl-dimethylazaniumyl]methyl]phenyl]methyl]-dimethylazanium
CID 165403293
ethoxy-[5-[(2-formylbenzoyl)-methylamino]pentyl]-oxophosphanium
CID 170966342
N-(2-hydroxypropyl)-N-methyl-2-sulfanylbenzamide
CID 107028256
2-formyl-N-[2-[2-(2-iodophosphanyloxyethoxy)ethoxy]ethyl]-N-methylbenzamide
CID 142462979
2-formyl-N-methyl-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide
CID 153346628
N-ethyl-2-formyl-N-(1-methoxy-2,2-dimethylpropyl)benzamide
CID 10683939

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;N-(3-chloro-2-hydroxypropyl)-2-formyl-N-methylbenzamide;propane?
The IUPAC name of (Z)-but-2-ene;N-(3-chloro-2-hydroxypropyl)-2-formyl-N-methylbenzamide;propane (CID 143985176) is (Z)-but-2-ene;N-(3-chloro-2-hydroxypropyl)-2-formyl-N-methylbenzamide;propane.
What is the SMILES notation for (Z)-but-2-ene;N-(3-chloro-2-hydroxypropyl)-2-formyl-N-methylbenzamide;propane?
The canonical SMILES for (Z)-but-2-ene;N-(3-chloro-2-hydroxypropyl)-2-formyl-N-methylbenzamide;propane is C/C=C\C.CCC.CN(CC(O)CCl)C(=O)c1ccccc1C=O.
What is the InChIKey of (Z)-but-2-ene;N-(3-chloro-2-hydroxypropyl)-2-formyl-N-methylbenzamide;propane?
The InChIKey is KYOBBJSQONDKBK-LWFKIUJUSA-N. The full InChI is InChI=1S/C12H14ClNO3.C4H8.C3H8/c1-14(7-10(16)6-13)12(17)11-5-3-2-4-9(11)8-15;1-3-4-2;1-3-2/h2-5,8,10,16H,6-7H2,1H3;3-4H,1-2H3;3H2,1-2H3/b;4-3-;.
What are the key properties of (Z)-but-2-ene;N-(3-chloro-2-hydroxypropyl)-2-formyl-N-methylbenzamide;propane?
(Z)-but-2-ene;N-(3-chloro-2-hydroxypropyl)-2-formyl-N-methylbenzamide;propane has a molecular weight of 355.91 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-ene;N-(3-chloro-2-hydroxypropyl)-2-formyl-N-methylbenzamide;propane is sourced from PubChem (CID 143985176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).