1-[2-(4-propan-2-yloxyanilino)ethylcarbamoyl]cyclobutane-1-carboxylic acid

C17H24N2O4 — CID 166275715

IUPAC1-[2-(4-propan-2-yloxyanilino)ethylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCC(C)Oc1ccc(NCCNC(=O)C2(C(=O)O)CCC2)cc1
InChIInChI=1S/C17H24N2O4/c1-12(2)23-14-6-4-13(5-7-14)18-10-11-19-15(20)17(16(21)22)8-3-9-17/h4-7,12,18H,3,8-11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyIPTUGKVNOZSHKJ-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.26
Rot. Bonds8

About 1-[2-(4-propan-2-yloxyanilino)ethylcarbamoyl]cyclobutane-1-carboxylic acid

1-[2-(4-propan-2-yloxyanilino)ethylcarbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 166275715) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-[2-(4-propan-2-yloxyanilino)ethylcarbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-propan-2-yloxyanilino)ethylcarbamoyl]cyclobutane-1-carboxylic acid
PubChem CID166275715
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name1-[2-(4-propan-2-yloxyanilino)ethylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCC(C)Oc1ccc(NCCNC(=O)C2(C(=O)O)CCC2)cc1
InChIInChI=1S/C17H24N2O4/c1-12(2)23-14-6-4-13(5-7-14)18-10-11-19-15(20)17(16(21)22)8-3-9-17/h4-7,12,18H,3,8-11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyIPTUGKVNOZSHKJ-UHFFFAOYSA-N
XLogP2.26
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(4-propan-2-yloxyanilino)ethyl]carbamate
CID 115671145
1-ethoxy-N-(4-propan-2-yloxyphenyl)cyclopentane-1-carboxamide
CID 100729464
2-(4-propan-2-yloxyanilino)acetic acid
CID 28969819
1-(2-ethoxyethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 62096609
1-(azepane-1-carbonyl)-N-(4-propan-2-yloxyphenyl)cyclopropane-1-carboxamide
CID 108980460
N'-phenyl-N-[(4-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine
CID 54806264
1-amino-N-(4-propan-2-yloxyphenyl)cyclohexane-1-carboxamide;hydrochloride
CID 119280469
N-(3-methylbutyl)-3-(4-propan-2-yloxyanilino)propanamide
CID 109031931
1-N-cyclohexyl-1-N'-(4-propan-2-yloxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108972257
4-propan-2-yloxy-N-[2-[(4-propan-2-yloxybenzoyl)amino]ethyl]benzamide
CID 4952415
2-hydroxy-2-methyl-3-(4-propan-2-yloxyanilino)propanoic acid
CID 104643867
N'-(4-methylphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine
CID 54807029

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-propan-2-yloxyanilino)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[2-(4-propan-2-yloxyanilino)ethylcarbamoyl]cyclobutane-1-carboxylic acid (CID 166275715) is 1-[2-(4-propan-2-yloxyanilino)ethylcarbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(4-propan-2-yloxyanilino)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[2-(4-propan-2-yloxyanilino)ethylcarbamoyl]cyclobutane-1-carboxylic acid is CC(C)Oc1ccc(NCCNC(=O)C2(C(=O)O)CCC2)cc1.
What is the InChIKey of 1-[2-(4-propan-2-yloxyanilino)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is IPTUGKVNOZSHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-12(2)23-14-6-4-13(5-7-14)18-10-11-19-15(20)17(16(21)22)8-3-9-17/h4-7,12,18H,3,8-11H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 1-[2-(4-propan-2-yloxyanilino)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
1-[2-(4-propan-2-yloxyanilino)ethylcarbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 320.39 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-propan-2-yloxyanilino)ethylcarbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 166275715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).