N-[N-[3-(3-bromophenyl)prop-2-enoyl]-N'-(diaminomethylideneamino)carbamimidoyl]-3-(3-phenylphenyl)prop-2-enamide

C26H23BrN6O2 — CID 136610527

IUPACN-[N-[3-(3-bromophenyl)prop-2-enoyl]-N'-(diaminomethylideneamino)carbamimidoyl]-3-(3-phenylphenyl)prop-2-enamide
SMILESNC(N)=NN=C(NC(=O)C=Cc1cccc(Br)c1)NC(=O)C=Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C26H23BrN6O2/c27-22-11-5-7-19(17-22)13-15-24(35)31-26(33-32-25(28)29)30-23(34)14-12-18-6-4-10-21(16-18)20-8-2-1-3-9-20/h1-17H,(H4,28,29,32)(H2,30,31,33,34,35)
InChIKeyBBMFSTVQCYCWHD-UHFFFAOYSA-N
MW531.41 g/mol
LogP3.62
Rot. Bonds6

About N-[N-[3-(3-bromophenyl)prop-2-enoyl]-N'-(diaminomethylideneamino)carbamimidoyl]-3-(3-phenylphenyl)prop-2-enamide

N-[N-[3-(3-bromophenyl)prop-2-enoyl]-N'-(diaminomethylideneamino)carbamimidoyl]-3-(3-phenylphenyl)prop-2-enamide (PubChem CID 136610527) has the molecular formula C26H23BrN6O2 and a molecular weight of 531.41 g/mol. Its IUPAC name is N-[N-[3-(3-bromophenyl)prop-2-enoyl]-N'-(diaminomethylideneamino)carbamimidoyl]-3-(3-phenylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[N-[3-(3-bromophenyl)prop-2-enoyl]-N'-(diaminomethylideneamino)carbamimidoyl]-3-(3-phenylphenyl)prop-2-enamide
PubChem CID136610527
Molecular FormulaC26H23BrN6O2
Molecular Weight531.41 g/mol
Exact Mass530.11
IUPAC NameN-[N-[3-(3-bromophenyl)prop-2-enoyl]-N'-(diaminomethylideneamino)carbamimidoyl]-3-(3-phenylphenyl)prop-2-enamide
SMILESNC(N)=NN=C(NC(=O)C=Cc1cccc(Br)c1)NC(=O)C=Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C26H23BrN6O2/c27-22-11-5-7-19(17-22)13-15-24(35)31-26(33-32-25(28)29)30-23(34)14-12-18-6-4-10-21(16-18)20-8-2-1-3-9-20/h1-17H,(H4,28,29,32)(H2,30,31,33,34,35)
InChIKeyBBMFSTVQCYCWHD-UHFFFAOYSA-N
XLogP3.62
TPSA134.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.41
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-bromophenyl)prop-2-enehydrazide
CID 43236571
3-(3-bromophenyl)-N-phenylprop-2-enamide
CID 73014355
2-[3-(3-phenylphenyl)prop-2-enoylamino]propanediamide
CID 76867493
(Z)-3-(3-bromophenyl)prop-2-enamide
CID 11775854
(E)-N-benzhydryl-3-(3-bromophenyl)prop-2-enamide
CID 7930993
5-(3-bromophenyl)-3-oxopent-4-enoic acid
CID 56997242
(E)-1-cyclopenta-2,4-dien-1-yl-3-(3-phenylphenyl)prop-2-en-1-one
CID 101270243
3-[3-(3-bromophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid
CID 77113748
2-[3-(3-bromophenyl)prop-2-enoylamino]benzoic acid
CID 54554141
2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630920
(E)-3-(3-bromophenyl)-N-(2-chloroprop-2-enyl)prop-2-enamide
CID 115636560
3-(3-bromophenyl)-N-[2-(hydroxymethyl)phenyl]prop-2-enamide
CID 76905377

Frequently Asked Questions

What is the IUPAC name of N-[N-[3-(3-bromophenyl)prop-2-enoyl]-N'-(diaminomethylideneamino)carbamimidoyl]-3-(3-phenylphenyl)prop-2-enamide?
The IUPAC name of N-[N-[3-(3-bromophenyl)prop-2-enoyl]-N'-(diaminomethylideneamino)carbamimidoyl]-3-(3-phenylphenyl)prop-2-enamide (CID 136610527) is N-[N-[3-(3-bromophenyl)prop-2-enoyl]-N'-(diaminomethylideneamino)carbamimidoyl]-3-(3-phenylphenyl)prop-2-enamide.
What is the SMILES notation for N-[N-[3-(3-bromophenyl)prop-2-enoyl]-N'-(diaminomethylideneamino)carbamimidoyl]-3-(3-phenylphenyl)prop-2-enamide?
The canonical SMILES for N-[N-[3-(3-bromophenyl)prop-2-enoyl]-N'-(diaminomethylideneamino)carbamimidoyl]-3-(3-phenylphenyl)prop-2-enamide is NC(N)=NN=C(NC(=O)C=Cc1cccc(Br)c1)NC(=O)C=Cc1cccc(-c2ccccc2)c1.
What is the InChIKey of N-[N-[3-(3-bromophenyl)prop-2-enoyl]-N'-(diaminomethylideneamino)carbamimidoyl]-3-(3-phenylphenyl)prop-2-enamide?
The InChIKey is BBMFSTVQCYCWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN6O2/c27-22-11-5-7-19(17-22)13-15-24(35)31-26(33-32-25(28)29)30-23(34)14-12-18-6-4-10-21(16-18)20-8-2-1-3-9-20/h1-17H,(H4,28,29,32)(H2,30,31,33,34,35).
What are the key properties of N-[N-[3-(3-bromophenyl)prop-2-enoyl]-N'-(diaminomethylideneamino)carbamimidoyl]-3-(3-phenylphenyl)prop-2-enamide?
N-[N-[3-(3-bromophenyl)prop-2-enoyl]-N'-(diaminomethylideneamino)carbamimidoyl]-3-(3-phenylphenyl)prop-2-enamide has a molecular weight of 531.41 g/mol, XLogP of 3.62, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-[3-(3-bromophenyl)prop-2-enoyl]-N'-(diaminomethylideneamino)carbamimidoyl]-3-(3-phenylphenyl)prop-2-enamide is sourced from PubChem (CID 136610527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).