(E)-3-amino-2-(4-bromo-2-pyridinyl)-N-[2-chloro-5-[(Z)-N'-(cyclopropyldiazenyl)carbamimidoyl]phenyl]prop-2-enamide

C18H17BrClN7O — CID 171656236

IUPAC(E)-3-amino-2-(4-bromo-2-pyridinyl)-N-[2-chloro-5-[(Z)-N'-(cyclopropyldiazenyl)carbamimidoyl]phenyl]prop-2-enamide
SMILESN/C=C(/C(=O)Nc1cc(/C(N)=N/N=N/C2CC2)ccc1Cl)c1cc(Br)ccn1
InChIInChI=1S/C18H17BrClN7O/c19-11-5-6-23-15(8-11)13(9-21)18(28)24-16-7-10(1-4-14(16)20)17(22)26-27-25-12-2-3-12/h1,4-9,12H,2-3,21H2,(H,24,28)(H2,22,25,26)/b13-9+
InChIKeyDICRIXUOCMBYPQ-UKTHLTGXSA-N
MW462.74 g/mol
LogP3.67
Rot. Bonds6

About (E)-3-amino-2-(4-bromo-2-pyridinyl)-N-[2-chloro-5-[(Z)-N'-(cyclopropyldiazenyl)carbamimidoyl]phenyl]prop-2-enamide

(E)-3-amino-2-(4-bromo-2-pyridinyl)-N-[2-chloro-5-[(Z)-N'-(cyclopropyldiazenyl)carbamimidoyl]phenyl]prop-2-enamide (PubChem CID 171656236) has the molecular formula C18H17BrClN7O and a molecular weight of 462.74 g/mol. Its IUPAC name is (E)-3-amino-2-(4-bromo-2-pyridinyl)-N-[2-chloro-5-[(Z)-N'-(cyclopropyldiazenyl)carbamimidoyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-amino-2-(4-bromo-2-pyridinyl)-N-[2-chloro-5-[(Z)-N'-(cyclopropyldiazenyl)carbamimidoyl]phenyl]prop-2-enamide
PubChem CID171656236
Molecular FormulaC18H17BrClN7O
Molecular Weight462.74 g/mol
Exact Mass461.04
IUPAC Name(E)-3-amino-2-(4-bromo-2-pyridinyl)-N-[2-chloro-5-[(Z)-N'-(cyclopropyldiazenyl)carbamimidoyl]phenyl]prop-2-enamide
SMILESN/C=C(/C(=O)Nc1cc(/C(N)=N/N=N/C2CC2)ccc1Cl)c1cc(Br)ccn1
InChIInChI=1S/C18H17BrClN7O/c19-11-5-6-23-15(8-11)13(9-21)18(28)24-16-7-10(1-4-14(16)20)17(22)26-27-25-12-2-3-12/h1,4-9,12H,2-3,21H2,(H,24,28)(H2,22,25,26)/b13-9+
InChIKeyDICRIXUOCMBYPQ-UKTHLTGXSA-N
XLogP3.67
TPSA131.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.74
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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N-(5-bromo-2-chlorophenyl)-2-carbamothioylbutanamide
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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-(4-bromo-2-pyridinyl)-N-[2-chloro-5-[(Z)-N'-(cyclopropyldiazenyl)carbamimidoyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-amino-2-(4-bromo-2-pyridinyl)-N-[2-chloro-5-[(Z)-N'-(cyclopropyldiazenyl)carbamimidoyl]phenyl]prop-2-enamide (CID 171656236) is (E)-3-amino-2-(4-bromo-2-pyridinyl)-N-[2-chloro-5-[(Z)-N'-(cyclopropyldiazenyl)carbamimidoyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-amino-2-(4-bromo-2-pyridinyl)-N-[2-chloro-5-[(Z)-N'-(cyclopropyldiazenyl)carbamimidoyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-amino-2-(4-bromo-2-pyridinyl)-N-[2-chloro-5-[(Z)-N'-(cyclopropyldiazenyl)carbamimidoyl]phenyl]prop-2-enamide is N/C=C(/C(=O)Nc1cc(/C(N)=N/N=N/C2CC2)ccc1Cl)c1cc(Br)ccn1.
What is the InChIKey of (E)-3-amino-2-(4-bromo-2-pyridinyl)-N-[2-chloro-5-[(Z)-N'-(cyclopropyldiazenyl)carbamimidoyl]phenyl]prop-2-enamide?
The InChIKey is DICRIXUOCMBYPQ-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H17BrClN7O/c19-11-5-6-23-15(8-11)13(9-21)18(28)24-16-7-10(1-4-14(16)20)17(22)26-27-25-12-2-3-12/h1,4-9,12H,2-3,21H2,(H,24,28)(H2,22,25,26)/b13-9+.
What are the key properties of (E)-3-amino-2-(4-bromo-2-pyridinyl)-N-[2-chloro-5-[(Z)-N'-(cyclopropyldiazenyl)carbamimidoyl]phenyl]prop-2-enamide?
(E)-3-amino-2-(4-bromo-2-pyridinyl)-N-[2-chloro-5-[(Z)-N'-(cyclopropyldiazenyl)carbamimidoyl]phenyl]prop-2-enamide has a molecular weight of 462.74 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-(4-bromo-2-pyridinyl)-N-[2-chloro-5-[(Z)-N'-(cyclopropyldiazenyl)carbamimidoyl]phenyl]prop-2-enamide is sourced from PubChem (CID 171656236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).