1-[4-[1-(4-bromo-2-nitroanilino)ethyl]phenyl]-3-cyclopropylurea

C18H19BrN4O3 — CID 78899342

IUPAC1-[4-[1-(4-bromo-2-nitroanilino)ethyl]phenyl]-3-cyclopropylurea
SMILESCC(Nc1ccc(Br)cc1[N+](=O)[O-])c1ccc(NC(=O)NC2CC2)cc1
InChIInChI=1S/C18H19BrN4O3/c1-11(20-16-9-4-13(19)10-17(16)23(25)26)12-2-5-14(6-3-12)21-18(24)22-15-7-8-15/h2-6,9-11,15,20H,7-8H2,1H3,(H2,21,22,24)
InChIKeyYRNSWICOUGUUFD-UHFFFAOYSA-N
MW419.28 g/mol
LogP4.81
Rot. Bonds6

About 1-[4-[1-(4-bromo-2-nitroanilino)ethyl]phenyl]-3-cyclopropylurea

1-[4-[1-(4-bromo-2-nitroanilino)ethyl]phenyl]-3-cyclopropylurea (PubChem CID 78899342) has the molecular formula C18H19BrN4O3 and a molecular weight of 419.28 g/mol. Its IUPAC name is 1-[4-[1-(4-bromo-2-nitroanilino)ethyl]phenyl]-3-cyclopropylurea.

Molecular Properties

Compound Name1-[4-[1-(4-bromo-2-nitroanilino)ethyl]phenyl]-3-cyclopropylurea
PubChem CID78899342
Molecular FormulaC18H19BrN4O3
Molecular Weight419.28 g/mol
Exact Mass418.06
IUPAC Name1-[4-[1-(4-bromo-2-nitroanilino)ethyl]phenyl]-3-cyclopropylurea
SMILESCC(Nc1ccc(Br)cc1[N+](=O)[O-])c1ccc(NC(=O)NC2CC2)cc1
InChIInChI=1S/C18H19BrN4O3/c1-11(20-16-9-4-13(19)10-17(16)23(25)26)12-2-5-14(6-3-12)21-18(24)22-15-7-8-15/h2-6,9-11,15,20H,7-8H2,1H3,(H2,21,22,24)
InChIKeyYRNSWICOUGUUFD-UHFFFAOYSA-N
XLogP4.81
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline
CID 43746616
5-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,3-diol
CID 107705938
1-[4-[1-[(5-bromo-3-pyridinyl)amino]ethyl]phenyl]-3-cyclopropylurea
CID 133317283
4-[1-(4-bromophenyl)ethylamino]-3-nitrobenzaldehyde
CID 78906904
N-[1-(4-bromophenyl)ethyl]-4-iodo-2-nitroaniline
CID 66065478
2-(4-bromo-2-nitroanilino)-2-cyclohexylacetic acid
CID 63500765
(2S)-2-(4-bromo-2-nitroanilino)-3-methylbutanoic acid
CID 93310217
1-(4-bromo-3-nitrophenyl)-3-cyclohexylurea
CID 115766145
N-[4-[1-(4-acetyl-2-nitroanilino)ethyl]phenyl]-4-fluorobenzamide
CID 60521360
6-[1-(4-bromo-2-nitroanilino)ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 78897834
2-(4-bromo-2-methylphenyl)sulfanyl-N-[4-(cyclopropylcarbamoylamino)phenyl]acetamide
CID 34206787
4-(cyclopropylamino)-3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide
CID 55657645

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(4-bromo-2-nitroanilino)ethyl]phenyl]-3-cyclopropylurea?
The IUPAC name of 1-[4-[1-(4-bromo-2-nitroanilino)ethyl]phenyl]-3-cyclopropylurea (CID 78899342) is 1-[4-[1-(4-bromo-2-nitroanilino)ethyl]phenyl]-3-cyclopropylurea.
What is the SMILES notation for 1-[4-[1-(4-bromo-2-nitroanilino)ethyl]phenyl]-3-cyclopropylurea?
The canonical SMILES for 1-[4-[1-(4-bromo-2-nitroanilino)ethyl]phenyl]-3-cyclopropylurea is CC(Nc1ccc(Br)cc1[N+](=O)[O-])c1ccc(NC(=O)NC2CC2)cc1.
What is the InChIKey of 1-[4-[1-(4-bromo-2-nitroanilino)ethyl]phenyl]-3-cyclopropylurea?
The InChIKey is YRNSWICOUGUUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4O3/c1-11(20-16-9-4-13(19)10-17(16)23(25)26)12-2-5-14(6-3-12)21-18(24)22-15-7-8-15/h2-6,9-11,15,20H,7-8H2,1H3,(H2,21,22,24).
What are the key properties of 1-[4-[1-(4-bromo-2-nitroanilino)ethyl]phenyl]-3-cyclopropylurea?
1-[4-[1-(4-bromo-2-nitroanilino)ethyl]phenyl]-3-cyclopropylurea has a molecular weight of 419.28 g/mol, XLogP of 4.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(4-bromo-2-nitroanilino)ethyl]phenyl]-3-cyclopropylurea is sourced from PubChem (CID 78899342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).