1-(4-bromophenyl)-N-[2-(2-nitroanilino)ethyl]cyclobutane-1-carboxamide

C19H20BrN3O3 — CID 33437651

IUPAC1-(4-bromophenyl)-N-[2-(2-nitroanilino)ethyl]cyclobutane-1-carboxamide
SMILESO=C(NCCNc1ccccc1[N+](=O)[O-])C1(c2ccc(Br)cc2)CCC1
InChIInChI=1S/C19H20BrN3O3/c20-15-8-6-14(7-9-15)19(10-3-11-19)18(24)22-13-12-21-16-4-1-2-5-17(16)23(25)26/h1-2,4-9,21H,3,10-13H2,(H,22,24)
InChIKeyHPHVWBZVKZFECA-UHFFFAOYSA-N
MW418.29 g/mol
LogP4.01
Rot. Bonds7

About 1-(4-bromophenyl)-N-[2-(2-nitroanilino)ethyl]cyclobutane-1-carboxamide

1-(4-bromophenyl)-N-[2-(2-nitroanilino)ethyl]cyclobutane-1-carboxamide (PubChem CID 33437651) has the molecular formula C19H20BrN3O3 and a molecular weight of 418.29 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-[2-(2-nitroanilino)ethyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-[2-(2-nitroanilino)ethyl]cyclobutane-1-carboxamide
PubChem CID33437651
Molecular FormulaC19H20BrN3O3
Molecular Weight418.29 g/mol
Exact Mass417.07
IUPAC Name1-(4-bromophenyl)-N-[2-(2-nitroanilino)ethyl]cyclobutane-1-carboxamide
SMILESO=C(NCCNc1ccccc1[N+](=O)[O-])C1(c2ccc(Br)cc2)CCC1
InChIInChI=1S/C19H20BrN3O3/c20-15-8-6-14(7-9-15)19(10-3-11-19)18(24)22-13-12-21-16-4-1-2-5-17(16)23(25)26/h1-2,4-9,21H,3,10-13H2,(H,22,24)
InChIKeyHPHVWBZVKZFECA-UHFFFAOYSA-N
XLogP4.01
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-N-(2-hydroxyethyl)cyclobutane-1-carboxamide
CID 78845434
2-(4-bromophenoxy)-N-[2-(2-nitroanilino)ethyl]acetamide
CID 9278380
N-(2-nitrophenyl)-1-phenylcyclopentane-1-carboxamide
CID 2877363
N-[2-(2-nitroanilino)ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 9278484
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562
2-[1-[3-(2-nitroanilino)propanoylamino]cyclobutyl]acetic acid
CID 119217311
1-cyclohexyl-3-[2-(2-nitroanilino)ethyl]urea
CID 47009180
3-amino-N-[2-(2-nitroanilino)ethyl]propanamide;hydrochloride
CID 119272735
2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
CID 46519537
N-[(1-hydroxycyclopentyl)methyl]-3-(2-nitroanilino)propanamide
CID 111331433
1-[3-(2-nitroanilino)propanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168214
1-(4-bromophenyl)-N-(2-hydroxypropyl)cyclobutane-1-carboxamide
CID 78855875

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-[2-(2-nitroanilino)ethyl]cyclobutane-1-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-N-[2-(2-nitroanilino)ethyl]cyclobutane-1-carboxamide (CID 33437651) is 1-(4-bromophenyl)-N-[2-(2-nitroanilino)ethyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-N-[2-(2-nitroanilino)ethyl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-N-[2-(2-nitroanilino)ethyl]cyclobutane-1-carboxamide is O=C(NCCNc1ccccc1[N+](=O)[O-])C1(c2ccc(Br)cc2)CCC1.
What is the InChIKey of 1-(4-bromophenyl)-N-[2-(2-nitroanilino)ethyl]cyclobutane-1-carboxamide?
The InChIKey is HPHVWBZVKZFECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O3/c20-15-8-6-14(7-9-15)19(10-3-11-19)18(24)22-13-12-21-16-4-1-2-5-17(16)23(25)26/h1-2,4-9,21H,3,10-13H2,(H,22,24).
What are the key properties of 1-(4-bromophenyl)-N-[2-(2-nitroanilino)ethyl]cyclobutane-1-carboxamide?
1-(4-bromophenyl)-N-[2-(2-nitroanilino)ethyl]cyclobutane-1-carboxamide has a molecular weight of 418.29 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-[2-(2-nitroanilino)ethyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 33437651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).