sodium 1-[2-(3-chloro-4-propoxyanilino)-2-oxoethyl]cyclobutane-1-carboxylate

C16H19ClNNaO4 — CID 167850228

IUPACsodium 1-[2-(3-chloro-4-propoxyanilino)-2-oxoethyl]cyclobutane-1-carboxylate
SMILESCCCOc1ccc(NC(=O)CC2(C(=O)[O-])CCC2)cc1Cl.[Na+]
InChIInChI=1S/C16H20ClNO4.Na/c1-2-8-22-13-5-4-11(9-12(13)17)18-14(19)10-16(15(20)21)6-3-7-16;/h4-5,9H,2-3,6-8,10H2,1H3,(H,18,19)(H,20,21);/q;+1/p-1
InChIKeyHPZOFTZNLMQJRS-UHFFFAOYSA-M
MW347.77 g/mol
LogP-0.62
Rot. Bonds7

About sodium 1-[2-(3-chloro-4-propoxyanilino)-2-oxoethyl]cyclobutane-1-carboxylate

sodium 1-[2-(3-chloro-4-propoxyanilino)-2-oxoethyl]cyclobutane-1-carboxylate (PubChem CID 167850228) has the molecular formula C16H19ClNNaO4 and a molecular weight of 347.77 g/mol. Its IUPAC name is sodium 1-[2-(3-chloro-4-propoxyanilino)-2-oxoethyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namesodium 1-[2-(3-chloro-4-propoxyanilino)-2-oxoethyl]cyclobutane-1-carboxylate
PubChem CID167850228
Molecular FormulaC16H19ClNNaO4
Molecular Weight347.77 g/mol
Exact Mass347.09
IUPAC Namesodium 1-[2-(3-chloro-4-propoxyanilino)-2-oxoethyl]cyclobutane-1-carboxylate
SMILESCCCOc1ccc(NC(=O)CC2(C(=O)[O-])CCC2)cc1Cl.[Na+]
InChIInChI=1S/C16H20ClNO4.Na/c1-2-8-22-13-5-4-11(9-12(13)17)18-14(19)10-16(15(20)21)6-3-7-16;/h4-5,9H,2-3,6-8,10H2,1H3,(H,18,19)(H,20,21);/q;+1/p-1
InChIKeyHPZOFTZNLMQJRS-UHFFFAOYSA-M
XLogP-0.62
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.77
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-propoxyphenyl)-1-propoxycyclopentane-1-carboxamide
CID 100712883
1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43396507
1-(4-chlorophenyl)-N-(3-chloro-4-propoxyphenyl)cyclohexane-1-carboxamide
CID 100675916
N-(3-chloro-4-propoxyphenyl)-2-(2-methoxyethylamino)acetamide
CID 79281917
N-(3-chloro-4-propoxyphenyl)-2-(prop-2-ynylamino)acetamide
CID 79286490
3-amino-N-(3-chloro-4-propoxyphenyl)butanamide
CID 54862798
1-[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120549686
2-amino-N-(3-chloro-4-propoxyphenyl)-2-methylpropanamide
CID 61266597
N-(3-chloro-4-propoxyphenyl)benzamide
CID 47311781
2-bromo-N-(3-chloro-4-propoxyphenyl)butanamide
CID 62854145
3-amino-N-(3-chloro-4-propoxyphenyl)-2,2-dimethylpropanamide
CID 81489388
(2S)-N-(3-chloro-4-propoxyphenyl)pyrrolidine-2-carboxamide
CID 61179228

Frequently Asked Questions

What is the IUPAC name of sodium 1-[2-(3-chloro-4-propoxyanilino)-2-oxoethyl]cyclobutane-1-carboxylate?
The IUPAC name of sodium 1-[2-(3-chloro-4-propoxyanilino)-2-oxoethyl]cyclobutane-1-carboxylate (CID 167850228) is sodium 1-[2-(3-chloro-4-propoxyanilino)-2-oxoethyl]cyclobutane-1-carboxylate.
What is the SMILES notation for sodium 1-[2-(3-chloro-4-propoxyanilino)-2-oxoethyl]cyclobutane-1-carboxylate?
The canonical SMILES for sodium 1-[2-(3-chloro-4-propoxyanilino)-2-oxoethyl]cyclobutane-1-carboxylate is CCCOc1ccc(NC(=O)CC2(C(=O)[O-])CCC2)cc1Cl.[Na+].
What is the InChIKey of sodium 1-[2-(3-chloro-4-propoxyanilino)-2-oxoethyl]cyclobutane-1-carboxylate?
The InChIKey is HPZOFTZNLMQJRS-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20ClNO4.Na/c1-2-8-22-13-5-4-11(9-12(13)17)18-14(19)10-16(15(20)21)6-3-7-16;/h4-5,9H,2-3,6-8,10H2,1H3,(H,18,19)(H,20,21);/q;+1/p-1.
What are the key properties of sodium 1-[2-(3-chloro-4-propoxyanilino)-2-oxoethyl]cyclobutane-1-carboxylate?
sodium 1-[2-(3-chloro-4-propoxyanilino)-2-oxoethyl]cyclobutane-1-carboxylate has a molecular weight of 347.77 g/mol, XLogP of -0.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[2-(3-chloro-4-propoxyanilino)-2-oxoethyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 167850228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).