tert-butyl N-[2-[3-(3-chloro-2-nitroanilino)cyclobutyl]ethyl]-N-methylcarbamate;molecular hydrogen

C18H28ClN3O4 — CID 142287357

IUPACtert-butyl N-[2-[3-(3-chloro-2-nitroanilino)cyclobutyl]ethyl]-N-methylcarbamate;molecular hydrogen
SMILESCN(CCC1CC(Nc2cccc(Cl)c2[N+](=O)[O-])C1)C(=O)OC(C)(C)C.[H][H]
InChIInChI=1S/C18H26ClN3O4.H2/c1-18(2,3)26-17(23)21(4)9-8-12-10-13(11-12)20-15-7-5-6-14(19)16(15)22(24)25;/h5-7,12-13,20H,8-11H2,1-4H3;1H
InChIKeyXCXKEGLEYSWBIO-UHFFFAOYSA-N
MW385.89 g/mol
LogP4.94
Rot. Bonds6

About tert-butyl N-[2-[3-(3-chloro-2-nitroanilino)cyclobutyl]ethyl]-N-methylcarbamate;molecular hydrogen

tert-butyl N-[2-[3-(3-chloro-2-nitroanilino)cyclobutyl]ethyl]-N-methylcarbamate;molecular hydrogen (PubChem CID 142287357) has the molecular formula C18H28ClN3O4 and a molecular weight of 385.89 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(3-chloro-2-nitroanilino)cyclobutyl]ethyl]-N-methylcarbamate;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(3-chloro-2-nitroanilino)cyclobutyl]ethyl]-N-methylcarbamate;molecular hydrogen
PubChem CID142287357
Molecular FormulaC18H28ClN3O4
Molecular Weight385.89 g/mol
Exact Mass385.18
IUPAC Nametert-butyl N-[2-[3-(3-chloro-2-nitroanilino)cyclobutyl]ethyl]-N-methylcarbamate;molecular hydrogen
SMILESCN(CCC1CC(Nc2cccc(Cl)c2[N+](=O)[O-])C1)C(=O)OC(C)(C)C.[H][H]
InChIInChI=1S/C18H26ClN3O4.H2/c1-18(2,3)26-17(23)21(4)9-8-12-10-13(11-12)20-15-7-5-6-14(19)16(15)22(24)25;/h5-7,12-13,20H,8-11H2,1-4H3;1H
InChIKeyXCXKEGLEYSWBIO-UHFFFAOYSA-N
XLogP4.94
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.89
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[3-(2-amino-3-chloroanilino)cyclobutyl]ethyl]-N-methylcarbamate
CID 142287375
tert-butyl N-methyl-N-[2-[3-(2-nitroanilino)cyclobutyl]ethyl]carbamate
CID 142287320
tert-butyl 4-(3-chloro-2-nitroanilino)piperidine-1-carboxylate
CID 130431417
N-(3-chloro-2-nitrophenyl)-1-methylpyrrolidin-3-amine
CID 113458877
N-(3-chloro-2-nitrophenyl)oxan-4-amine
CID 104835729
methyl 3-(3-chloro-2-nitroanilino)-2,2-dimethylpropanoate
CID 114283852
3-(3-chloro-2-nitroanilino)-N-cyclopropylpropanamide
CID 104836022
tert-butyl N-[2-[(2-chlorophenyl)methylamino]ethyl]-N-methylcarbamate
CID 103638800
N-(3-chloro-2-nitrophenyl)-1-cyclopropylpyrrolidin-3-amine
CID 104835856
3-[(3-chloro-2-nitroanilino)methyl]cyclopentan-1-ol
CID 106127905
tert-butyl 4-(3-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 53255496
tert-butyl N-methyl-N-[2-(4-nitroanilino)ethyl]carbamate
CID 138521625

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(3-chloro-2-nitroanilino)cyclobutyl]ethyl]-N-methylcarbamate;molecular hydrogen?
The IUPAC name of tert-butyl N-[2-[3-(3-chloro-2-nitroanilino)cyclobutyl]ethyl]-N-methylcarbamate;molecular hydrogen (CID 142287357) is tert-butyl N-[2-[3-(3-chloro-2-nitroanilino)cyclobutyl]ethyl]-N-methylcarbamate;molecular hydrogen.
What is the SMILES notation for tert-butyl N-[2-[3-(3-chloro-2-nitroanilino)cyclobutyl]ethyl]-N-methylcarbamate;molecular hydrogen?
The canonical SMILES for tert-butyl N-[2-[3-(3-chloro-2-nitroanilino)cyclobutyl]ethyl]-N-methylcarbamate;molecular hydrogen is CN(CCC1CC(Nc2cccc(Cl)c2[N+](=O)[O-])C1)C(=O)OC(C)(C)C.[H][H].
What is the InChIKey of tert-butyl N-[2-[3-(3-chloro-2-nitroanilino)cyclobutyl]ethyl]-N-methylcarbamate;molecular hydrogen?
The InChIKey is XCXKEGLEYSWBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O4.H2/c1-18(2,3)26-17(23)21(4)9-8-12-10-13(11-12)20-15-7-5-6-14(19)16(15)22(24)25;/h5-7,12-13,20H,8-11H2,1-4H3;1H.
What are the key properties of tert-butyl N-[2-[3-(3-chloro-2-nitroanilino)cyclobutyl]ethyl]-N-methylcarbamate;molecular hydrogen?
tert-butyl N-[2-[3-(3-chloro-2-nitroanilino)cyclobutyl]ethyl]-N-methylcarbamate;molecular hydrogen has a molecular weight of 385.89 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-(3-chloro-2-nitroanilino)cyclobutyl]ethyl]-N-methylcarbamate;molecular hydrogen is sourced from PubChem (CID 142287357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).