2-[[1-[[1-(4-methoxyphenyl)-2-oxoethylidene]amino]cyclohexyl]amino]acetyl chloride

C17H21ClN2O3 — CID 173296916

IUPAC2-[[1-[[1-(4-methoxyphenyl)-2-oxoethylidene]amino]cyclohexyl]amino]acetyl chloride
SMILESCOc1ccc(C(C=O)=NC2(NCC(=O)Cl)CCCCC2)cc1
InChIInChI=1S/C17H21ClN2O3/c1-23-14-7-5-13(6-8-14)15(12-21)20-17(19-11-16(18)22)9-3-2-4-10-17/h5-8,12,19H,2-4,9-11H2,1H3
InChIKeyJJQDZGLJKVNVIY-UHFFFAOYSA-N
MW336.82 g/mol
LogP2.70
Rot. Bonds7

About 2-[[1-[[1-(4-methoxyphenyl)-2-oxoethylidene]amino]cyclohexyl]amino]acetyl chloride

2-[[1-[[1-(4-methoxyphenyl)-2-oxoethylidene]amino]cyclohexyl]amino]acetyl chloride (PubChem CID 173296916) has the molecular formula C17H21ClN2O3 and a molecular weight of 336.82 g/mol. Its IUPAC name is 2-[[1-[[1-(4-methoxyphenyl)-2-oxoethylidene]amino]cyclohexyl]amino]acetyl chloride.

Molecular Properties

Compound Name2-[[1-[[1-(4-methoxyphenyl)-2-oxoethylidene]amino]cyclohexyl]amino]acetyl chloride
PubChem CID173296916
Molecular FormulaC17H21ClN2O3
Molecular Weight336.82 g/mol
Exact Mass336.12
IUPAC Name2-[[1-[[1-(4-methoxyphenyl)-2-oxoethylidene]amino]cyclohexyl]amino]acetyl chloride
SMILESCOc1ccc(C(C=O)=NC2(NCC(=O)Cl)CCCCC2)cc1
InChIInChI=1S/C17H21ClN2O3/c1-23-14-7-5-13(6-8-14)15(12-21)20-17(19-11-16(18)22)9-3-2-4-10-17/h5-8,12,19H,2-4,9-11H2,1H3
InChIKeyJJQDZGLJKVNVIY-UHFFFAOYSA-N
XLogP2.70
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(dimethylamino)cyclohexyl]methylamino]-1-(4-methoxyphenyl)ethanone
CID 110825746
[1-(4-methoxybenzoyl)cyclohexyl] formate
CID 87509300
1-(4-methoxyphenyl)cyclohexane-1-carbaldehyde
CID 23587235
2-[[amino-(4-methoxyphenyl)methylidene]carbamoylamino]acetyl chloride
CID 54305473
1-(4-methoxybenzoyl)cyclobutane-1-carbonitrile
CID 116921475
1-(1-iodocyclopentyl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 66927092
N-[1-(aminomethyl)cyclopentyl]-4-methoxybenzamide;hydrochloride
CID 119566284
2-[1-[(4-methoxybenzoyl)amino]cyclopentyl]acetic acid
CID 64670427
N-(4-methoxyphenyl)-1-propoxycycloheptane-1-carboxamide
CID 100713654
N-(1-carbamothioylcyclohexyl)-4-methoxybenzamide
CID 61121119
1-formamido-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 15065034
(4-methoxyphenyl)-(1-piperidin-1-ylcyclopentyl)methanone
CID 79057208

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[1-(4-methoxyphenyl)-2-oxoethylidene]amino]cyclohexyl]amino]acetyl chloride?
The IUPAC name of 2-[[1-[[1-(4-methoxyphenyl)-2-oxoethylidene]amino]cyclohexyl]amino]acetyl chloride (CID 173296916) is 2-[[1-[[1-(4-methoxyphenyl)-2-oxoethylidene]amino]cyclohexyl]amino]acetyl chloride.
What is the SMILES notation for 2-[[1-[[1-(4-methoxyphenyl)-2-oxoethylidene]amino]cyclohexyl]amino]acetyl chloride?
The canonical SMILES for 2-[[1-[[1-(4-methoxyphenyl)-2-oxoethylidene]amino]cyclohexyl]amino]acetyl chloride is COc1ccc(C(C=O)=NC2(NCC(=O)Cl)CCCCC2)cc1.
What is the InChIKey of 2-[[1-[[1-(4-methoxyphenyl)-2-oxoethylidene]amino]cyclohexyl]amino]acetyl chloride?
The InChIKey is JJQDZGLJKVNVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O3/c1-23-14-7-5-13(6-8-14)15(12-21)20-17(19-11-16(18)22)9-3-2-4-10-17/h5-8,12,19H,2-4,9-11H2,1H3.
What are the key properties of 2-[[1-[[1-(4-methoxyphenyl)-2-oxoethylidene]amino]cyclohexyl]amino]acetyl chloride?
2-[[1-[[1-(4-methoxyphenyl)-2-oxoethylidene]amino]cyclohexyl]amino]acetyl chloride has a molecular weight of 336.82 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[1-(4-methoxyphenyl)-2-oxoethylidene]amino]cyclohexyl]amino]acetyl chloride is sourced from PubChem (CID 173296916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).